SID49713983

ID: ALA1488881

Chembl Id: CHEMBL1488881

PubChem CID: 24789363

Max Phase: Preclinical

Molecular Formula: C24H37N3O7

Molecular Weight: 479.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)[C@H]1C[C@H]1[C@@H](O)[C@H](CO)NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C24H37N3O7/c1-24(2,3)34-23(32)26-19(14-33-13-15-9-7-6-8-10-15)21(30)25-18(12-28)20(29)16-11-17(16)22(31)27(4)5/h6-10,16-20,28-29H,11-14H2,1-5H3,(H,25,30)(H,26,32)/t16-,17+,18+,19+,20-/m1/s1

Standard InChI Key:  HMYURZCQJZWVFX-JAZQRGJZSA-N

Alternative Forms

1. Parent:

   

   ALA1488881

   tert-butyl N-[(2S)-1-[[(1R,2S)-1-[(1R,2S)-2-(dimethylcarbamoyl)cyclopropyl]-1,3-dihydroxypropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 479.57

Molecular Weight (Monoisotopic): 479.2632

AlogP: 0.66

#Rotatable Bonds: 11

Polar Surface Area: 137.43

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.75

CX Basic pKa: ┄

CX LogP: 0.03

CX LogD: 0.03

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -0.02

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays