ID: ALA2349128

Max Phase: Preclinical

Molecular Formula: C27H20N4OS

Molecular Weight: 448.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(=S)[nH]c2c1C(c1c(-c3ccccc3)[nH]c3ccccc13)C=C(c1ccccc1)O2

Standard InChI:  InChI=1S/C27H20N4OS/c28-25-23-19(15-21(16-9-3-1-4-10-16)32-26(23)31-27(33)30-25)22-18-13-7-8-14-20(18)29-24(22)17-11-5-2-6-12-17/h1-15,19,29H,(H3,28,30,31,33)

Standard InChI Key:  WSIMIJIBUYBZOD-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: 448.55

Molecular Weight (Monoisotopic): 448.1358

AlogP: 6.44

#Rotatable Bonds: 3

Polar Surface Area: 79.72

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.84

CX Basic pKa: 1.08

CX LogP: 4.81

CX LogD: 4.69

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.28

Np Likeness Score: -0.17

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