3-Chloro-N-[cis-4-(methylamino)cyclohexyl]-N-(3-pyridin-4-ylbenzyl)benzo[b]-thiophene-2-carboxamide

ID: ALA2160033

Chembl Id: CHEMBL2160033

Max Phase: Preclinical

Molecular Formula: C28H28ClN3OS

Molecular Weight: 490.07

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN[C@H]1CC[C@@H](N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1

Standard InChI:  InChI=1S/C28H28ClN3OS/c1-30-22-9-11-23(12-10-22)32(28(33)27-26(29)24-7-2-3-8-25(24)34-27)18-19-5-4-6-21(17-19)20-13-15-31-16-14-20/h2-8,13-17,22-23,30H,9-12,18H2,1H3/t22-,23+

Standard InChI Key:  VFSUUTYAEQOIMW-ZRZAMGCNSA-N

Alternative Forms

1. Parent:

   

   ALA2160033

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 490.07

Molecular Weight (Monoisotopic): 489.1642

AlogP: 6.79

#Rotatable Bonds: 6

Polar Surface Area: 45.23

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.40

CX LogP: 5.78

CX LogD: 2.97

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -1.60

References

1. Seifert K, Büttner A, Rigol S, Eilert N, Wandel E, Giannis A..  (2012)  Potent small molecule Hedgehog agonists induce VEGF expression in vitro.,  20  (21): [PMID:22985958] [10.1016/j.bmc.2012.08.026]

Source

Source(1):

• Scientific Literature