(2S,4R)-1-((S)-2-acetamido-3,3-dimethylbutanoyl)-N-((S)-4,4-dimethyl-1-(4-(4-methylthiazol-5-yl)phenyl)pentyl)-4-hydroxypyrrolidine-2-carboxamide

ID: ALA5176409

Chembl Id: CHEMBL5176409

PubChem CID: 168272123

Max Phase: Preclinical

Molecular Formula: C30H44N4O4S

Molecular Weight: 556.77

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H44N4O4S/c1-18-25(39-17-31-18)21-11-9-20(10-12-21)23(13-14-29(3,4)5)33-27(37)24-15-22(36)16-34(24)28(38)26(30(6,7)8)32-19(2)35/h9-12,17,22-24,26,36H,13-16H2,1-8H3,(H,32,35)(H,33,37)/t22-,23+,24+,26-/m1/s1

Standard InChI Key:  SJHOBYSXIJJMOZ-DDRRAVBJSA-N

Alternative Forms

1. Parent:

   

   ALA5176409

   ---

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: 556.77

Molecular Weight (Monoisotopic): 556.3083

AlogP: 4.61

#Rotatable Bonds: 8

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: 12.58

CX Basic pKa: 2.65

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.44

Np Likeness Score: -0.34

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