ID: ALA5272580

Max Phase: Preclinical

Molecular Formula: C21H21FN4O6S

Molecular Weight: 476.49

Representations

Canonical SMILES:  Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](C[C@@H](F)C(=O)O)C(=O)O)s3)cc2c(=O)[nH]1

Standard InChI:  InChI=1S/C21H21FN4O6S/c1-10-23-14-4-3-11(7-12(14)18(27)24-10)9-26(2)17-6-5-16(33-17)19(28)25-15(21(31)32)8-13(22)20(29)30/h3-7,13,15H,8-9H2,1-2H3,(H,25,28)(H,29,30)(H,31,32)(H,23,24,27)/t13-,15+/m1/s1

Standard InChI Key:  ZYLHFMBLDGJYMP-HIFRSBDPSA-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: 476.49

Molecular Weight (Monoisotopic): 476.1166

AlogP: 1.93

#Rotatable Bonds: 9

Polar Surface Area: 152.69

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.62

CX Basic pKa: 6.11

CX LogP: 0.28

CX LogD: -3.62

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -1.14

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