2,4-dichloro-5-((2-nitrophenyl)thio)-3b,4,5,6,6a,7,9,9a,10,12a-decahydrocyclopenta[4,5]pyrido[3,2,1-ij]cyclopenta[c]quinoline-7-carboxylic acid

ID: ALA5186810

Chembl Id: CHEMBL5186810

PubChem CID: 3115575

Max Phase: Preclinical

Molecular Formula: C25H22Cl2N2O4S

Molecular Weight: 517.43

Names and Identifiers

Canonical SMILES:  O=C(O)C1C2CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C2c2cc(Cl)cc3c2N1CC1CC=CC31

Standard InChI:  InChI=1S/C25H22Cl2N2O4S/c26-13-8-15-14-5-3-4-12(14)11-28-23(15)16(9-13)21-17(24(28)25(30)31)10-20(22(21)27)34-19-7-2-1-6-18(19)29(32)33/h1-3,5-9,12,14,17,20-22,24H,4,10-11H2,(H,30,31)

Standard InChI Key:  WJEJCBPKPWKMSC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5186810

   2,4-Dichloro-5-({2-nitrophenyl}sulfanyl)-3b,4,5,6,6a,7,9,9a,10,12a-decahydrocyclopenta[c]cyclopenta[4,5]pyrido[3,2,1-ij]quinoline-7-carboxylic acid

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: 517.43

Molecular Weight (Monoisotopic): 516.0677

AlogP: 6.07

#Rotatable Bonds: 4

Polar Surface Area: 83.68

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.87

CX Basic pKa: ┄

CX LogP: 5.99

CX LogD: 2.77

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -0.18

References

1. Negi A, Murphy PV..  (2021)  Development of Mcl-1 inhibitors for cancer therapy.,  210  [PMID:33333396] [10.1016/j.ejmech.2020.113038]

Source

Source(1):

• Scientific Literature