ID: ALA2349254

Max Phase: Preclinical

Molecular Formula: C29H23N3O2

Molecular Weight: 445.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C2=CC(c3c(-c4ccccc4)[nH]c4ccc(C)cc34)c3c(nc[nH]c3=O)O2)cc1

Standard InChI:  InChI=1S/C29H23N3O2/c1-17-8-11-19(12-9-17)24-15-22(26-28(33)30-16-31-29(26)34-24)25-21-14-18(2)10-13-23(21)32-27(25)20-6-4-3-5-7-20/h3-16,22,32H,1-2H3,(H,30,31,33)

Standard InChI Key:  FMYRQEDBCGLKNT-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: 445.52

Molecular Weight (Monoisotopic): 445.1790

AlogP: 6.10

#Rotatable Bonds: 3

Polar Surface Area: 70.77

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.17

CX Basic pKa:

CX LogP: 5.62

CX LogD: 5.56

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -0.10

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