ID: ALA5190990

Max Phase: Preclinical

Molecular Formula: C27H31N3O4

Molecular Weight: 461.56

Representations

Canonical SMILES:  COc1ccc(-c2c3c(nc4ccc(OC)cc24)CN(C(C)(C)C(=O)NC(C)(C)C)C3=O)cc1

Standard InChI:  InChI=1S/C27H31N3O4/c1-26(2,3)29-25(32)27(4,5)30-15-21-23(24(30)31)22(16-8-10-17(33-6)11-9-16)19-14-18(34-7)12-13-20(19)28-21/h8-14H,15H2,1-7H3,(H,29,32)

Standard InChI Key:  YPVRJPRQVKQNIY-UHFFFAOYSA-N

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

Properties

Molecular Weight: 461.56

Molecular Weight (Monoisotopic): 461.2315

AlogP: 4.57

#Rotatable Bonds: 5

Polar Surface Area: 80.76

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.49

CX Basic pKa: 2.79

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.60

Np Likeness Score: -0.45

References

1. Seth A, Ghoshal A, Dewaker V, Rani A, Singh SP, Dutta M, Katiyar S, Singh SK, Rashid M, Wahajuddin M, Kar S, Srivastava AK..  (2022)  Discovery of 2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-1-one derivatives as possible antileishmanial agents.,  13  (6.0): [PMID:35814931] [10.1039/d2md00078d]

Source

Source(1):

• Scientific Literature