(trans)-(S)-4-(3-(2-hydroxy-2-methylpropyl)phenoxy)-N-methyl-N-(3-methyl-4-((3-methylpiperazin-1-yl)methyl)phenyl)cyclohexanecarboxamide

ID: ALA5171964

PubChem CID: 89723511

Max Phase: Preclinical

Molecular Formula: C31H45N3O3

Molecular Weight: 507.72

Names and Identifiers

Canonical SMILES:  Cc1cc(N(C)C(=O)[C@H]2CC[C@H](Oc3cccc(CC(C)(C)O)c3)CC2)ccc1CN1CCN[C@@H](C)C1

Standard InChI:  InChI=1S/C31H45N3O3/c1-22-17-27(12-9-26(22)21-34-16-15-32-23(2)20-34)33(5)30(35)25-10-13-28(14-11-25)37-29-8-6-7-24(18-29)19-31(3,4)36/h6-9,12,17-18,23,25,28,32,36H,10-11,13-16,19-21H2,1-5H3/t23-,25-,28-/m0/s1

Standard InChI Key:  WJSQLBBIUNNJAB-AGJHTDJMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5171964

   4-[3-(2-hydroxy-2-methylpropyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide

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: 507.72

Molecular Weight (Monoisotopic): 507.3461

AlogP: 4.70

#Rotatable Bonds: 8

Polar Surface Area: 65.04

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.35

CX LogP: 4.69

CX LogD: 2.76

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.54

Np Likeness Score: -0.71

References

1. Toda N, Shida T, Takano R, Katagiri T, Hirouchi M, Abe M, Soma K, Nakagami Y, Yamazaki M..  (2022)  Discovery of DS-3801b, a non-macrolide GPR38 agonist with N-methylanilide structure.,  59  [PMID:35051575] [10.1016/j.bmcl.2022.128554]

Source

Source(1):

• Scientific Literature