4-(((6-Iodo-8-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)methyl)thio)benzoic acid

ID: ALA5200299

Chembl Id: CHEMBL5200299

PubChem CID: 168290548

Max Phase: Preclinical

Molecular Formula: C17H13IN2O3S

Molecular Weight: 452.27

Names and Identifiers

Canonical SMILES:  Cc1cc(I)cc2c(=O)[nH]c(CSc3ccc(C(=O)O)cc3)nc12

Standard InChI:  InChI=1S/C17H13IN2O3S/c1-9-6-11(18)7-13-15(9)19-14(20-16(13)21)8-24-12-4-2-10(3-5-12)17(22)23/h2-7H,8H2,1H3,(H,22,23)(H,19,20,21)

Standard InChI Key:  BSRNPRNJYLDFIC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5200299

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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

Calculated Properties

Molecular Weight: 452.27

Molecular Weight (Monoisotopic): 451.9692

AlogP: 3.83

#Rotatable Bonds: 4

Polar Surface Area: 83.05

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.03

CX Basic pKa: 5.07

CX LogP: 2.93

CX LogD: 1.06

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.46

Np Likeness Score: -1.53

References

1. Kirby IT, Person A, Cohen M..  (2021)  Rational design of selective inhibitors of PARP4.,  12  (11.0): [PMID:34825190] [10.1039/D1MD00195G]

Source

Source(1):

• Scientific Literature