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

ID: ALA5192584

PubChem CID: 89723498

Max Phase: Preclinical

Molecular Formula: C30H44N4O2

Molecular Weight: 492.71

Names and Identifiers

Canonical SMILES:  CCOCc1cccc(N[C@H]2CC[C@H](C(=O)N(C)c3ccc(CN4CCN[C@@H](C)C4)c(C)c3)CC2)c1

Standard InChI:  InChI=1S/C30H44N4O2/c1-5-36-21-24-7-6-8-28(18-24)32-27-12-9-25(10-13-27)30(35)33(4)29-14-11-26(22(2)17-29)20-34-16-15-31-23(3)19-34/h6-8,11,14,17-18,23,25,27,31-32H,5,9-10,12-13,15-16,19-21H2,1-4H3/t23-,25-,27-/m0/s1

Standard InChI Key:  VCXQUICNSDSXOG-RMDSEJHCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5192584

   4-[3-(ethoxymethyl)anilino]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]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: 492.71

Molecular Weight (Monoisotopic): 492.3464

AlogP: 4.96

#Rotatable Bonds: 9

Polar Surface Area: 56.84

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.35

CX LogP: 4.33

CX LogD: 2.40

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.52

Np Likeness Score: -1.40

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