(trans)-(S)-4-(4-fluorophenoxy)-N-methyl-N-(2-methyl-4-((3-methylpiperazin-1-yl)methyl)phenyl)cyclohexanecarboxamide

ID: ALA5187776

PubChem CID: 168278248

Max Phase: Preclinical

Molecular Formula: C27H36FN3O2

Molecular Weight: 453.60

Names and Identifiers

Canonical SMILES:  Cc1cc(CN2CCN[C@@H](C)C2)ccc1N(C)C(=O)[C@H]1CC[C@H](Oc2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C27H36FN3O2/c1-19-16-21(18-31-15-14-29-20(2)17-31)4-13-26(19)30(3)27(32)22-5-9-24(10-6-22)33-25-11-7-23(28)8-12-25/h4,7-8,11-13,16,20,22,24,29H,5-6,9-10,14-15,17-18H2,1-3H3/t20-,22-,24-/m0/s1

Standard InChI Key:  BXFKSEBZTOEPSP-SSPYTLHUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5187776

   ---

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: 453.60

Molecular Weight (Monoisotopic): 453.2792

AlogP: 4.53

#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: 9.33

CX LogP: 4.61

CX LogD: 2.70

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.70

Np Likeness Score: -1.22

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