(trans)-4-(4-fluorophenoxy)-N-methyl-N-(3-methyl-4-(piperazin-1-ylmethyl)phenyl)cyclohexanecarboxamide

ID: ALA5179463

PubChem CID: 89723443

Max Phase: Preclinical

Molecular Formula: C26H34FN3O2

Molecular Weight: 439.58

Names and Identifiers

Canonical SMILES:  Cc1cc(N(C)C(=O)[C@H]2CC[C@H](Oc3ccc(F)cc3)CC2)ccc1CN1CCNCC1

Standard InChI:  InChI=1S/C26H34FN3O2/c1-19-17-23(8-3-21(19)18-30-15-13-28-14-16-30)29(2)26(31)20-4-9-24(10-5-20)32-25-11-6-22(27)7-12-25/h3,6-8,11-12,17,20,24,28H,4-5,9-10,13-16,18H2,1-2H3/t20-,24-

Standard InChI Key:  NLZRXOYNBQPXSS-LSNLESRRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5179463

   4-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-(piperazin-1-ylmethyl)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: 439.58

Molecular Weight (Monoisotopic): 439.2635

AlogP: 4.14

#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: 9.24

CX LogP: 4.20

CX LogD: 2.36

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.73

Np Likeness Score: -1.34

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