ID: ALA4277286

Max Phase: Preclinical

Molecular Formula: C17H13Cl2F2N3O

Molecular Weight: 384.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1ccc(C(Cn2cncn2)OCc2ccc(Cl)c(Cl)c2)c(F)c1

Standard InChI:  InChI=1S/C17H13Cl2F2N3O/c18-14-4-1-11(5-15(14)19)8-25-17(7-24-10-22-9-23-24)13-3-2-12(20)6-16(13)21/h1-6,9-10,17H,7-8H2

Standard InChI Key:  VSSAHLRMVWZOBO-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: 384.21

Molecular Weight (Monoisotopic): 383.0404

AlogP: 4.82

#Rotatable Bonds: 6

Polar Surface Area: 39.94

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: 2.01

CX LogP: 4.67

CX LogD: 4.67

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: -1.67

References

1. Zhang Y, Damu GLV, Cui SF, Mi JL, Tangadanchu VKR, Zhou CH..  (2017)  Discovery of potential antifungal triazoles: design, synthesis, biological evaluation, and preliminary antifungal mechanism exploration.,  8  (8): [PMID:30108874] [10.1039/C7MD00112F]

Source

Source(1):

• Scientific Literature