(+)-N-(6,7-dichloro-1,1-dioxido-2,3-dihydro-1-benzothiophen-3-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluoro-3-methylphenyl)-5-methoxyimidazo[1,2-a]pyridine-2-carboxamide

ID: ALA4579540

Chembl Id: CHEMBL4579540

PubChem CID: 155565238

Max Phase: Preclinical

Molecular Formula: C28H27Cl2FN4O4S

Molecular Weight: 605.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc2nc(C(=O)N(CCN(C)C)[C@@H]3CS(=O)(=O)c4c3ccc(Cl)c4Cl)c(-c3ccc(F)c(C)c3)n12

Standard InChI:  InChI=1S/C28H27Cl2FN4O4S/c1-16-14-17(8-11-20(16)31)26-25(32-22-6-5-7-23(39-4)35(22)26)28(36)34(13-12-33(2)3)21-15-40(37,38)27-18(21)9-10-19(29)24(27)30/h5-11,14,21H,12-13,15H2,1-4H3/t21-/m1/s1

Standard InChI Key:  XZSVNSUXHLAOOA-OAQYLSRUSA-N

Alternative Forms

1. Parent:

   

   ALA4579540

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 605.52

Molecular Weight (Monoisotopic): 604.1114

AlogP: 5.30

#Rotatable Bonds: 7

Polar Surface Area: 84.22

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.06

CX LogP: 4.43

CX LogD: 4.27

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -1.38

References

1. Hirayama T, Okaniwa M, Banno H, Kakei H, Ohashi A, Ohori M, Nambu T, Iwai K, Kawamoto T, Yokota A, Miyamoto M, Ishikawa T..  (2016)  Design and synthesis of fused bicyclic inhibitors targeting the L5 loop site of centromere-associated protein E.,  26  (17): [PMID:27476141] [10.1016/j.bmcl.2016.07.038]

Source

Source(1):

• Scientific Literature