N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3-(2-(cyclopentylamino)-2-oxoethyl)-2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)acetamide

ID: ALA5186965

PubChem CID: 16002599

Max Phase: Preclinical

Molecular Formula: C25H27ClN4O5

Molecular Weight: 498.97

Names and Identifiers

Canonical SMILES:  COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2ccccc21

Standard InChI:  InChI=1S/C25H27ClN4O5/c1-15-11-19(21(35-2)12-18(15)26)28-23(32)13-29-20-10-6-5-9-17(20)24(33)30(25(29)34)14-22(31)27-16-7-3-4-8-16/h5-6,9-12,16H,3-4,7-8,13-14H2,1-2H3,(H,27,31)(H,28,32)

Standard InChI Key:  MPSFTEIQDLIXMW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5186965

   N-(4-chloro-2-methoxy-5-methylphenyl)-2-[3-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide

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: 498.97

Molecular Weight (Monoisotopic): 498.1670

AlogP: 2.83

#Rotatable Bonds: 7

Polar Surface Area: 111.43

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.13

CX Basic pKa: ┄

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.52

Np Likeness Score: -1.70

References

1. Lidumniece E, Withers-Martinez C, Hackett F, Blackman MJ, Jirgensons A..  (2022)  Subtilisin-like Serine Protease 1 (SUB1) as an Emerging Antimalarial Drug Target: Current Achievements in Inhibitor Discovery.,  65  (19.0): [PMID:36137276] [10.1021/acs.jmedchem.2c01093]

Source

Source(1):

• Scientific Literature