(2S)-ethyl 2-((2R)-1-((2S)-2-(hydroxymethyl)octahydro-1H-indol-1-yl)-1-oxopropan-2-ylamino)-4-phenylbutanoate

ID: ALA4475953

Chembl Id: CHEMBL4475953

PubChem CID: 155537839

Max Phase: Preclinical

Molecular Formula: C24H36N2O4

Molecular Weight: 416.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1C2CCCCC2C[C@H]1CO

Standard InChI:  InChI=1S/C24H36N2O4/c1-3-30-24(29)21(14-13-18-9-5-4-6-10-18)25-17(2)23(28)26-20(16-27)15-19-11-7-8-12-22(19)26/h4-6,9-10,17,19-22,25,27H,3,7-8,11-16H2,1-2H3/t17-,19?,20+,21+,22?/m1/s1

Standard InChI Key:  XJOZHTONLIVREV-AZEKMVAXSA-N

Alternative Forms

1. Parent:

   

   ALA4475953

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 416.56

Molecular Weight (Monoisotopic): 416.2675

AlogP: 2.68

#Rotatable Bonds: 9

Polar Surface Area: 78.87

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.19

CX LogP: 3.20

CX LogD: 3.20

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: 0.01

References

1.  (2016)  Compositions and methods relating to inhibiting serine hyrdoxymethyltransferase 2 activity, 

Source

Source(1):

• Patent Bioactivity Data