ID: ALA5289689

Max Phase: Preclinical

Molecular Formula: C24H22N4O3S

Molecular Weight: 446.53

Representations

Canonical SMILES:  Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@H](CO)c2ccccc2)cc1

Standard InChI:  InChI=1S/C24H22N4O3S/c1-14-7-12-18-20(23(31)28-24(25)27-18)21(14)32-17-10-8-16(9-11-17)22(30)26-19(13-29)15-5-3-2-4-6-15/h2-12,19,29H,13H2,1H3,(H,26,30)(H3,25,27,28,31)/t19-/m1/s1

Standard InChI Key:  GMRUGTSMHKUHJN-LJQANCHMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 446.53

Molecular Weight (Monoisotopic): 446.1413

AlogP: 3.43

#Rotatable Bonds: 6

Polar Surface Area: 121.10

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.23

CX Basic pKa: 1.90

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -0.76

References

1. Alagarsamy V, Chitra K, Saravanan G, Solomon VR, Sulthana MT, Narendhar B..  (2018)  An overview of quinazolines: Pharmacological significance and recent developments.,  151  [PMID:29656203] [10.1016/j.ejmech.2018.03.076]

Source

Source(1):

• Scientific Literature