Responsive image

Common name

(E)-N,N-dimethylpent-2-en-4-yn-1-amine

IUPAC name

(E)-N,N-dimethylpent-2-en-4-yn-1-amine

SMILES

N(C)(C)CC=CC#C

Common name

(E)-N,N-dimethylpent-2-en-4-yn-1-amine

IUPAC name

(E)-N,N-dimethylpent-2-en-4-yn-1-amine

SMILES

N(C)(C)CC=CC#C

INCHI

InChI=1S/C7H11N/c1-4-5-6-7-8(2)3/h1,5-6H,7H2,2-3H3/b6-5+

FORMULA

C7H11N

Responsive image

Common name

(E)-N,N-dimethylpent-2-en-4-yn-1-amine

IUPAC name

(E)-N,N-dimethylpent-2-en-4-yn-1-amine





Molecular weight

109.169

clogP

0.742

clogS

-0.504

Frequency

0.0003





HBond Acceptor

1

HBond Donor

0

Total Polar
Surface Area

3.24

Number of Rings

0

Rotatable Bond

3

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00717 Terbinafine Responsive image Antifungal Agents; Dermatologicals; Antifungals for Topical Use; Antifungals for Dermatological Use; Antifungals for Systemic Use; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; For the treatment of dermatophyte infections of the toenail or fingernail caused by susceptible fungi. Also for the treatment of tinea capitis (scalp ringworm) and tinea corporis (body ringworm) or tinea cruris (jock itch).
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
1o6q_ligand_4_35.mol2 1o6q 0.666667 -6.11 C([NH+](C)C)/C=C/C 7
1h3a_ligand_4_35.mol2 1h3a 0.666667 -6.07 C([NH+](C)C)/C=C/C 7
1o6q_ligand_3_36.mol2 1o6q 0.666667 -6.03 C([NH2+]C)/C=C/C 6
1h3a_ligand_3_36.mol2 1h3a 0.666667 -5.88 C([NH2+]C)/C=C/C 6
1h36_ligand_3_49.mol2 1h36 0.666667 -5.84 C/C=C/C[NH2+]C 6
4ea1_ligand_2_8.mol2 4ea1 0.666667 -5.80 C[NH2+]C/C=C\C 6
4ea2_ligand_2_8.mol2 4ea2 0.666667 -5.78 [NH2+](C/C=C/C)C 6
4ea1_ligand_3_22.mol2 4ea1 0.631579 -6.03 CC(=CC[NH2+]C)C 7
4ea2_ligand_3_22.mol2 4ea2 0.631579 -6.02 CC(=CC[NH2+]C)C 7
130 , 14