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

ID: ALA5201797

Cas Number: 1369412-66-7

PubChem CID: 56960876

Product Number: D609980, Order Now?

Max Phase: Preclinical

Molecular Formula: C28H39N3O3

Molecular Weight: 465.64

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H39N3O3/c1-20-15-25(10-7-24(20)18-31-14-13-29-21(2)17-31)30(3)28(33)23-8-11-26(12-9-23)34-27-6-4-5-22(16-27)19-32/h4-7,10,15-16,21,23,26,29,32H,8-9,11-14,17-19H2,1-3H3/t21-,23-,26-/m0/s1

Standard InChI Key:  XCVUPJBVKKACQB-KJOQGJGQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5201797

   DS-3801b free base

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: 465.64

Molecular Weight (Monoisotopic): 465.2991

AlogP: 3.88

#Rotatable Bonds: 7

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: 3.70

CX LogD: 1.77

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.65

Np Likeness Score: -0.86

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