(trans)-(S)-4-(2-cyanopyridin-4-yloxy)-N-(4-((3-ethylpiperazin-1-yl)methyl)-3-methylphenyl)-N-methylcyclohexanecarboxamide

ID: ALA5196819

PubChem CID: 168288449

Max Phase: Preclinical

Molecular Formula: C28H37N5O2

Molecular Weight: 475.64

Names and Identifiers

Canonical SMILES:  CC[C@H]1CN(Cc2ccc(N(C)C(=O)[C@H]3CC[C@H](Oc4ccnc(C#N)c4)CC3)cc2C)CCN1

Standard InChI:  InChI=1S/C28H37N5O2/c1-4-23-19-33(14-13-31-23)18-22-5-8-25(15-20(22)2)32(3)28(34)21-6-9-26(10-7-21)35-27-11-12-30-24(16-27)17-29/h5,8,11-12,15-16,21,23,26,31H,4,6-7,9-10,13-14,18-19H2,1-3H3/t21-,23-,26-/m0/s1

Standard InChI Key:  HIBINNMRINZALX-KJOQGJGQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5196819

   ---

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: 475.64

Molecular Weight (Monoisotopic): 475.2947

AlogP: 4.05

#Rotatable Bonds: 7

Polar Surface Area: 81.49

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.48

CX LogP: 4.02

CX LogD: 1.96

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.65

Np Likeness Score: -1.05

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