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

ID: ALA5187975

PubChem CID: 168278682

Max Phase: Preclinical

Molecular Formula: C25H32FN3O2

Molecular Weight: 425.55

Names and Identifiers

Canonical SMILES:  C[C@H]1CN(Cc2ccc(NC(=O)[C@H]3CC[C@H](Oc4ccc(F)cc4)CC3)cc2)CCN1

Standard InChI:  InChI=1S/C25H32FN3O2/c1-18-16-29(15-14-27-18)17-19-2-8-22(9-3-19)28-25(30)20-4-10-23(11-5-20)31-24-12-6-21(26)7-13-24/h2-3,6-9,12-13,18,20,23,27H,4-5,10-11,14-17H2,1H3,(H,28,30)/t18-,20-,23-/m0/s1

Standard InChI Key:  PYRSAVVVXYWAJX-LEDOBFOHSA-N

Molfile:  

 
     RDKit          2D

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    1.4281   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    2.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    1.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696    2.6793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5187975

   ---

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: 425.55

Molecular Weight (Monoisotopic): 425.2479

AlogP: 4.20

#Rotatable Bonds: 6

Polar Surface Area: 53.60

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.33

CX LogP: 4.24

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.73

Np Likeness Score: -1.23

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