2-[(2-isopropyl-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]-N-phenyl-butanamide

ID: ALA5206872

Chembl Id: CHEMBL5206872

PubChem CID: 50798532

Max Phase: Preclinical

Molecular Formula: C23H24N4O2S

Molecular Weight: 420.54

Names and Identifiers

Canonical SMILES:  CCC(SC1=Nc2ccccc2C2=NC(C(C)C)C(=O)N12)C(=O)Nc1ccccc1

Standard InChI:  InChI=1S/C23H24N4O2S/c1-4-18(21(28)24-15-10-6-5-7-11-15)30-23-25-17-13-9-8-12-16(17)20-26-19(14(2)3)22(29)27(20)23/h5-14,18-19H,4H2,1-3H3,(H,24,28)

Standard InChI Key:  NSRWQNPVXLFYFQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5206872

   2-[(3-oxo-2-propan-2-yl-2H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]-N-phenylbutanamide

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: 420.54

Molecular Weight (Monoisotopic): 420.1620

AlogP: 4.45

#Rotatable Bonds: 5

Polar Surface Area: 74.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.17

CX Basic pKa: 1.98

CX LogP: 5.35

CX LogD: 5.35

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.78

Np Likeness Score: -1.02

References

1. Li B, Yang K, Liang D, Jiang C, Ma Z..  (2021)  Discovery and development of selective aldehyde dehydrogenase 1A1 (ALDH1A1) inhibitors.,  209  [PMID:33328099] [10.1016/j.ejmech.2020.112940]

Source

Source(1):

• Scientific Literature