ID: ALA2349102

Max Phase: Preclinical

Molecular Formula: C32H19Cl2N5O3

Molecular Weight: 592.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1c(N)c2c(N)c3c(nc2oc1=O)OC(c1ccc(Cl)cc1)=CC3c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12

Standard InChI:  InChI=1S/C32H19Cl2N5O3/c33-17-8-6-15(7-9-17)23-13-20(24-19-12-18(34)10-11-22(19)38-29(24)16-4-2-1-3-5-16)25-28(37)26-27(36)21(14-35)32(40)42-31(26)39-30(25)41-23/h1-13,20,38H,36H2,(H2,37,39)

Standard InChI Key:  XSDAEVDZHTYSRK-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: 592.44

Molecular Weight (Monoisotopic): 591.0865

AlogP: 7.24

#Rotatable Bonds: 3

Polar Surface Area: 143.95

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.62

CX Basic pKa: 3.68

CX LogP: 5.42

CX LogD: 5.42

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.20

Np Likeness Score: -0.34

References

1. Saundane AR, Vijaykumar K, Vaijinath AV..  (2013)  Synthesis of novel 2-amino-4-(5'-substituted 2'-phenyl-1H-indol-3'-yl)-6-aryl-4H-pyran-3-carbonitrile derivatives as antimicrobial and antioxidant agents.,  23  (7): [PMID:23454016] [10.1016/j.bmcl.2013.02.036]

Source

Source(1):

• Scientific Literature