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

ID: ALA5196982

PubChem CID: 56961016

Max Phase: Preclinical

Molecular Formula: C29H41N3O3

Molecular Weight: 479.67

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H41N3O3/c1-21-17-26(10-7-25(21)20-32-15-14-30-22(2)19-32)31(3)29(34)24-8-11-27(12-9-24)35-28-6-4-5-23(18-28)13-16-33/h4-7,10,17-18,22,24,27,30,33H,8-9,11-16,19-20H2,1-3H3/t22-,24-,27-/m0/s1

Standard InChI Key:  XACOFZQZNDCQBY-DPPGTGKWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5196982

   4-[3-(2-hydroxyethyl)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: 479.67

Molecular Weight (Monoisotopic): 479.3148

AlogP: 3.92

#Rotatable Bonds: 8

Polar Surface Area: 65.04

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.35

CX LogP: 3.99

CX LogD: 2.06

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.60

Np Likeness Score: -0.82

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