ID: ALA5193709

Max Phase: Preclinical

Molecular Formula: C21H16BrN3O

Molecular Weight: 406.28

Representations

Canonical SMILES:  CC1(C)C(=O)N=C2c3c(nc4ccc(Br)cc4c3-c3ccccc3)CN21

Standard InChI:  InChI=1S/C21H16BrN3O/c1-21(2)20(26)24-19-18-16(11-25(19)21)23-15-9-8-13(22)10-14(15)17(18)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3

Standard InChI Key:  FTHSXLWFHBUOJE-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: 406.28

Molecular Weight (Monoisotopic): 405.0477

AlogP: 4.55

#Rotatable Bonds: 1

Polar Surface Area: 45.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.80

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -0.34

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