(2S,4R)-1-((S)-2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-(4-(4-methylthiazol-5-yl)phenyl)(phenyl)methyl)pyrrolidine-2-carboxamide

ID: ALA5172140

Chembl Id: CHEMBL5172140

PubChem CID: 168270953

Max Phase: Preclinical

Molecular Formula: C30H36N4O4S

Molecular Weight: 548.71

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(c1ccccc1)c1ccc(-c2scnc2C)cc1)C(C)(C)C

Standard InChI:  InChI=1S/C30H36N4O4S/c1-18-26(39-17-31-18)22-13-11-21(12-14-22)25(20-9-7-6-8-10-20)33-28(37)24-15-23(36)16-34(24)29(38)27(30(3,4)5)32-19(2)35/h6-14,17,23-25,27,36H,15-16H2,1-5H3,(H,32,35)(H,33,37)/t23-,24+,25?,27-/m1/s1

Standard InChI Key:  ZGBJVCYZPBNSDK-MSKGHIIKSA-N

Alternative Forms

1. Parent:

   

   ALA5172140

   ---

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: 548.71

Molecular Weight (Monoisotopic): 548.2457

AlogP: 3.84

#Rotatable Bonds: 7

Polar Surface Area: 111.63

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.34

CX Basic pKa: 2.65

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.42

Np Likeness Score: -0.50

References

1. Xue X, Kang JB, Yang X, Li N, Chang L, Ji J, Meng XK, Zhang HQ, Zhong Y, Yu SP, Wu WY, Wang XL, Li NG, Sun SL..  (2022)  An efficient strategy for digging protein-protein interactions for rational drug design - A case study with HIF-1α/VHL.,  227  [PMID:34638033] [10.1016/j.ejmech.2021.113871]

Source

Source(1):

• Scientific Literature