ID: ALA5189511

Chembl Id: CHEMBL5189511

PubChem CID: 168282415

Max Phase: Preclinical

Molecular Formula: C21H19FN6O6

Molecular Weight: 470.42

Names and Identifiers

Canonical SMILES:  Cc1nnc(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)o1

Standard InChI:  InChI=1S/C21H19FN6O6/c1-7-6-28-14-10(4-11-13(17-26-25-9(3)33-17)27-34-15(11)12(14)22)5-21(16(28)8(2)32-7)18(29)23-20(31)24-19(21)30/h4,7-8,16H,5-6H2,1-3H3,(H2,23,24,29,30,31)/t7-,8+,16-/m1/s1

Standard InChI Key:  XSRPRSOSXOEWCN-WLOPVIGXSA-N

Alternative Forms

1. Parent:

   

   ALA5189511

   ---

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: 470.42

Molecular Weight (Monoisotopic): 470.1350

AlogP: 1.22

#Rotatable Bonds: 1

Polar Surface Area: 152.69

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.31

CX Basic pKa: ┄

CX LogP: 0.47

CX LogD: 0.13

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -0.55

References

1. Singh V, Mambwe D, Korkor CM, Chibale K..  (2022)  Innovation Experiences from Africa-Led Drug Discovery at the Holistic Drug Discovery and Development (H3D) Centre.,  13  (8.0): [PMID:35978699] [10.1021/acsmedchemlett.2c00142]

2. Govender P, Müller R, Singh K, Reddy V, Eyermann CJ, Fienberg S, Ghorpade SR, Koekemoer L, Myrick A, Schnappinger D, Engelhart C, Meshanni J, Byl JAW, Osheroff N, Singh V, Chibale K, Basarab GS..  (2022)  Spiropyrimidinetrione DNA Gyrase Inhibitors with Potent and Selective Antituberculosis Activity.,  65  (9.0): [PMID:35500229] [10.1021/acs.jmedchem.2c00266]

Source

Source(1):

• Scientific Literature