ID: ALA2251926

Max Phase: Preclinical

Molecular Formula: C18H16Cl2N4O

Molecular Weight: 375.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCC(Cn1cncn1)c1ccc(Cl)cc1Cl)c1ccccc1

Standard InChI:  InChI=1S/C18H16Cl2N4O/c19-15-6-7-16(17(20)8-15)14(10-24-12-21-11-23-24)9-22-18(25)13-4-2-1-3-5-13/h1-8,11-12,14H,9-10H2,(H,22,25)

Standard InChI Key:  CLZDPKSAZHZFRN-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: 375.26

Molecular Weight (Monoisotopic): 374.0701

AlogP: 3.80

#Rotatable Bonds: 6

Polar Surface Area: 59.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.28

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: -1.58

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