ID: ALA5180926

Max Phase: Preclinical

Molecular Formula: C29H33N3O3

Molecular Weight: 471.60

Representations

Canonical SMILES:  COc1ccc2nc3c(c(-c4ccccc4)c2c1)C(=O)N(C1(C(=O)NC(C)(C)C)CCCCC1)C3

Standard InChI:  InChI=1S/C29H33N3O3/c1-28(2,3)31-27(34)29(15-9-6-10-16-29)32-18-23-25(26(32)33)24(19-11-7-5-8-12-19)21-17-20(35-4)13-14-22(21)30-23/h5,7-8,11-14,17H,6,9-10,15-16,18H2,1-4H3,(H,31,34)

Standard InChI Key:  GDGORPSXFDMHFQ-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: 471.60

Molecular Weight (Monoisotopic): 471.2522

AlogP: 5.48

#Rotatable Bonds: 4

Polar Surface Area: 71.53

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.48

CX Basic pKa: 2.68

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.55

Np Likeness Score: -0.39

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