7-(2-((6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)thio)acetyl)-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one

ID: ALA5203670

Chembl Id: CHEMBL5203670

PubChem CID: 135858320

Max Phase: Preclinical

Molecular Formula: C19H21N3O3S

Molecular Weight: 371.46

Names and Identifiers

Canonical SMILES:  CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)n1

Standard InChI:  InChI=1S/C19H21N3O3S/c1-2-4-14-10-18(25)22-19(20-14)26-11-16(23)13-7-8-15-12(9-13)5-3-6-17(24)21-15/h7-10H,2-6,11H2,1H3,(H,21,24)(H,20,22,25)

Standard InChI Key:  WVRKQDZPZOUPNW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5203670

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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: 371.46

Molecular Weight (Monoisotopic): 371.1304

AlogP: 2.97

#Rotatable Bonds: 6

Polar Surface Area: 91.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.70

CX Basic pKa: 0.33

CX LogP: 2.94

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.46

Np Likeness Score: -1.59

References

1. He S, Liu Y, Chu X, Li Q, Lyu W, Liu Y, Xing S, Feng F, Liu W, Guo Q, Zhao L, Sun H..  (2022)  Discovery of Novel Aldo-Keto Reductase 1C3 Inhibitors as Chemotherapeutic Potentiators for Cancer Drug Resistance.,  13  (8.0): [PMID:35978698] [10.1021/acsmedchemlett.2c00175]

Source

Source(1):

• Scientific Literature