(S)-6-fluoro-1-methyl-2-(5-(2-methylthiazol-4-yl)thiophen-2-yl)-3-phenyl-2,3-dihydroquinazolin-4(1H)-one

ID: ALA3109594

Chembl Id: CHEMBL3109594

PubChem CID: 73671288

Max Phase: Preclinical

Molecular Formula: C23H18FN3OS2

Molecular Weight: 435.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(-c2ccc([C@H]3N(C)c4ccc(F)cc4C(=O)N3c3ccccc3)s2)cs1

Standard InChI:  InChI=1S/C23H18FN3OS2/c1-14-25-18(13-29-14)20-10-11-21(30-20)22-26(2)19-9-8-15(24)12-17(19)23(28)27(22)16-6-4-3-5-7-16/h3-13,22H,1-2H3/t22-/m0/s1

Standard InChI Key:  BRLUZBMXYFCBDS-QFIPXVFZSA-N

Alternative Forms

1. Parent:

   

   ALA3109594

   (2S)-6-fluoro-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one

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

Calculated Properties

Molecular Weight: 435.55

Molecular Weight (Monoisotopic): 435.0875

AlogP: 6.11

#Rotatable Bonds: 3

Polar Surface Area: 36.44

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.26

CX LogP: 5.78

CX LogD: 5.78

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: -1.31

References

1. Gupta N, Pons V, Noël R, Buisson DA, Michau A, Johannes L, Gillet D, Barbier J, Cintrat JC..  (2014)  (S)-N-Methyldihydroquinazolinones are the Active Enantiomers of Retro-2 Derived Compounds against Toxins.,  5  (1): [PMID:24900779] [10.1021/ml400457j]

Source

Source(1):

• Scientific Literature