ID: ALA2252053

Max Phase: Preclinical

Molecular Formula: C17H20Cl2N4

Molecular Weight: 351.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCN(CC=C)CC(Cn1cncn1)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C17H20Cl2N4/c1-3-7-22(8-4-2)10-14(11-23-13-20-12-21-23)16-6-5-15(18)9-17(16)19/h3-6,9,12-14H,1-2,7-8,10-11H2

Standard InChI Key:  IHRGMQHAUKJNKI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 351.28

Molecular Weight (Monoisotopic): 350.1065

AlogP: 4.04

#Rotatable Bonds: 9

Polar Surface Area: 33.95

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.31

CX LogP: 4.08

CX LogD: 3.12

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.64

Np Likeness Score: -1.60

References

1. Arnoldi A, Dallavalle S, Merlini L, Musso L, Farina G, Moretti M, Jayasinghe L..  (2007)  Synthesis and antifungal activity of a series of N-substituted [2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)]propylamines.,  55  (20): [PMID:17896810] [10.1021/jf071631g]

Source

Source(1):

• Scientific Literature