(trans)-(S)-3-(4-(methyl(3-methyl-4-((3-methylpiperazin-1-yl)methyl)phenyl)carbamoyl)cyclohexyloxy)benzoic acid

ID: ALA5181246

PubChem CID: 168277170

Max Phase: Preclinical

Molecular Formula: C28H37N3O4

Molecular Weight: 479.62

Names and Identifiers

Canonical SMILES:  Cc1cc(N(C)C(=O)[C@H]2CC[C@H](Oc3cccc(C(=O)O)c3)CC2)ccc1CN1CCN[C@@H](C)C1

Standard InChI:  InChI=1S/C28H37N3O4/c1-19-15-24(10-7-23(19)18-31-14-13-29-20(2)17-31)30(3)27(32)21-8-11-25(12-9-21)35-26-6-4-5-22(16-26)28(33)34/h4-7,10,15-16,20-21,25,29H,8-9,11-14,17-18H2,1-3H3,(H,33,34)/t20-,21-,25-/m0/s1

Standard InChI Key:  AQHHGQIJXHJQER-WATLYSKOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5181246

   ---

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: 479.62

Molecular Weight (Monoisotopic): 479.2784

AlogP: 4.09

#Rotatable Bonds: 7

Polar Surface Area: 82.11

Molecular Species: ZWITTERION

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.77

CX Basic pKa: 9.35

CX LogP: 1.63

CX LogD: 1.63

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.62

Np Likeness Score: -0.97

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