(trans)-(S)-N-(4-((3-ethylpiperazin-1-yl)methyl)-3-methylphenyl)-4-(4-fluorophenoxy)-N-methylcyclohexanecarboxamide

ID: ALA5179060

PubChem CID: 89872388

Max Phase: Preclinical

Molecular Formula: C28H38FN3O2

Molecular Weight: 467.63

Names and Identifiers

Canonical SMILES:  CC[C@H]1CN(Cc2ccc(N(C)C(=O)[C@H]3CC[C@H](Oc4ccc(F)cc4)CC3)cc2C)CCN1

Standard InChI:  InChI=1S/C28H38FN3O2/c1-4-24-19-32(16-15-30-24)18-22-5-10-25(17-20(22)2)31(3)28(33)21-6-11-26(12-7-21)34-27-13-8-23(29)9-14-27/h5,8-10,13-14,17,21,24,26,30H,4,6-7,11-12,15-16,18-19H2,1-3H3/t21-,24-,26-/m0/s1

Standard InChI Key:  OGXQGOFLAXSAJQ-CVJWPJSTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5179060

   N-[4-[[(3S)-3-ethylpiperazin-1-yl]methyl]-3-methylphenyl]-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: 467.63

Molecular Weight (Monoisotopic): 467.2948

AlogP: 4.92

#Rotatable Bonds: 7

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: 9.48

CX LogP: 5.14

CX LogD: 3.08

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.63

Np Likeness Score: -1.13

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