ID: ALA2349132

Max Phase: Preclinical

Molecular Formula: C27H21ClN4O

Molecular Weight: 452.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C2=CC(c3c(-c4ccccc4)[nH]c4ccc(Cl)cc34)c3c(N)n[nH]c3O2)cc1

Standard InChI:  InChI=1S/C27H21ClN4O/c1-15-7-9-16(10-8-15)22-14-20(24-26(29)31-32-27(24)33-22)23-19-13-18(28)11-12-21(19)30-25(23)17-5-3-2-4-6-17/h2-14,20,30H,1H3,(H3,29,31,32)

Standard InChI Key:  IXQXEUQBQKYENK-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: 452.95

Molecular Weight (Monoisotopic): 452.1404

AlogP: 6.67

#Rotatable Bonds: 3

Polar Surface Area: 79.72

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.67

CX Basic pKa: 4.01

CX LogP: 6.12

CX LogD: 6.12

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: -0.41

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