ID: ALA5177851

Max Phase: Preclinical

Molecular Formula: C31H28F3N3O3

Molecular Weight: 547.58

Representations

Canonical SMILES:  COc1ccc2nc3c(c(-c4ccccc4)c2c1)C(=O)N(C(C(=O)NC(C)(C)C)c1ccc(C(F)(F)F)cc1)C3

Standard InChI:  InChI=1S/C31H28F3N3O3/c1-30(2,3)36-28(38)27(19-10-12-20(13-11-19)31(32,33)34)37-17-24-26(29(37)39)25(18-8-6-5-7-9-18)22-16-21(40-4)14-15-23(22)35-24/h5-16,27H,17H2,1-4H3,(H,36,38)

Standard InChI Key:  HYVMMHBAEMEGCN-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: 547.58

Molecular Weight (Monoisotopic): 547.2083

AlogP: 6.54

#Rotatable Bonds: 5

Polar Surface Area: 71.53

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.46

CX Basic pKa: 2.68

CX LogP: 5.51

CX LogD: 5.51

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.31

Np Likeness Score: -0.84

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