(trans)-(S)-4-(3-(2-(isopropylamino)-2-oxoethyl)phenoxy)-N-methyl-N-(3-methyl-4-((3-methylpiperazin-1-yl)methyl)phenyl)cyclohexanecarboxamide

ID: ALA5192530

PubChem CID: 56959013

Max Phase: Preclinical

Molecular Formula: C32H46N4O3

Molecular Weight: 534.75

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H46N4O3/c1-22(2)34-31(37)19-25-7-6-8-30(18-25)39-29-13-10-26(11-14-29)32(38)35(5)28-12-9-27(23(3)17-28)21-36-16-15-33-24(4)20-36/h6-9,12,17-18,22,24,26,29,33H,10-11,13-16,19-21H2,1-5H3,(H,34,37)/t24-,26-,29-/m0/s1

Standard InChI Key:  UNZQIZYYDGBZSR-MIUCGUHXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5192530

   N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-[3-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]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: 534.75

Molecular Weight (Monoisotopic): 534.3570

AlogP: 4.46

#Rotatable Bonds: 9

Polar Surface Area: 73.91

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.35

CX LogP: 4.30

CX LogD: 2.37

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.50

Np Likeness Score: -1.20

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