(trans)-(S)-N-(3-chloro-4-((3-methylpiperazin-1-yl)methyl)phenyl)-4-(4-fluorophenoxy)-N-methylcyclohexanecarboxamide

ID: ALA5179543

PubChem CID: 89723541

Max Phase: Preclinical

Molecular Formula: C26H33ClFN3O2

Molecular Weight: 474.02

Names and Identifiers

Canonical SMILES:  C[C@H]1CN(Cc2ccc(N(C)C(=O)[C@H]3CC[C@H](Oc4ccc(F)cc4)CC3)cc2Cl)CCN1

Standard InChI:  InChI=1S/C26H33ClFN3O2/c1-18-16-31(14-13-29-18)17-20-3-8-22(15-25(20)27)30(2)26(32)19-4-9-23(10-5-19)33-24-11-6-21(28)7-12-24/h3,6-8,11-12,15,18-19,23,29H,4-5,9-10,13-14,16-17H2,1-2H3/t18-,19-,23-/m0/s1

Standard InChI Key:  KTJJPPAQCSUVSS-YDHSSHFGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5179543

   N-[3-chloro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-(4-fluorophenoxy)-N-methylcyclohexane-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: 474.02

Molecular Weight (Monoisotopic): 473.2245

AlogP: 4.87

#Rotatable Bonds: 6

Polar Surface Area: 44.81

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.30

CX LogP: 4.70

CX LogD: 2.82

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.65

Np Likeness Score: -1.33

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