ID: ALA2252054

Max Phase: Preclinical

Molecular Formula: C17H16Cl2N4

Molecular Weight: 347.25

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H16Cl2N4/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/h1-2,5-6,9,12-14H,7-8,10-11H2

Standard InChI Key:  OMLDKKWLVLAIMA-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: 347.25

Molecular Weight (Monoisotopic): 346.0752

AlogP: 2.94

#Rotatable Bonds: 7

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: 7.33

CX LogP: 3.07

CX LogD: 2.80

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -1.72

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