ID: ALA2349098

Max Phase: Preclinical

Molecular Formula: C27H21N3O

Molecular Weight: 403.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C2=CC(c3c(-c4ccccc4)[nH]c4ccccc34)C(C#N)=C(N)O2)cc1

Standard InChI:  InChI=1S/C27H21N3O/c1-17-11-13-18(14-12-17)24-15-21(22(16-28)27(29)31-24)25-20-9-5-6-10-23(20)30-26(25)19-7-3-2-4-8-19/h2-15,21,30H,29H2,1H3

Standard InChI Key:  UFZVFRMRGRMBJR-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: 403.49

Molecular Weight (Monoisotopic): 403.1685

AlogP: 5.99

#Rotatable Bonds: 3

Polar Surface Area: 74.83

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.73

CX Basic pKa: 2.10

CX LogP: 5.34

CX LogD: 5.34

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -0.43

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