3,4-Dichloro-N-[trans-4-(methylamino)cyclohexyl]-N-(3-pyridin-4-ylbenzyl)-benzo[b]thiophene-2-carboxamide

ID: ALA2160031

Chembl Id: CHEMBL2160031

Max Phase: Preclinical

Molecular Formula: C28H27Cl2N3OS

Molecular Weight: 524.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3cccc(Cl)c3c2Cl)CC1

Standard InChI:  InChI=1S/C28H27Cl2N3OS/c1-31-21-8-10-22(11-9-21)33(17-18-4-2-5-20(16-18)19-12-14-32-15-13-19)28(34)27-26(30)25-23(29)6-3-7-24(25)35-27/h2-7,12-16,21-22,31H,8-11,17H2,1H3/t21-,22-

Standard InChI Key:  OBYJCKCGYTYXFN-HZCBDIJESA-N

Alternative Forms

1. Parent:

   

   ALA2160031

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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: 524.52

Molecular Weight (Monoisotopic): 523.1252

AlogP: 7.44

#Rotatable Bonds: 6

Polar Surface Area: 45.23

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.40

CX LogP: 6.38

CX LogD: 3.58

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -1.53

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