(S)-4-((2S,4R)-1-((S)-2-acetamido-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamido)-4-(4-(4-methylthiazol-5-yl)phenyl)butanoic acid

ID: ALA5182075

Chembl Id: CHEMBL5182075

PubChem CID: 168273866

Max Phase: Preclinical

Molecular Formula: C27H36N4O6S

Molecular Weight: 544.67

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(=O)O)c1ccc(-c2scnc2C)cc1)C(C)(C)C

Standard InChI:  InChI=1S/C27H36N4O6S/c1-15-23(38-14-28-15)18-8-6-17(7-9-18)20(10-11-22(34)35)30-25(36)21-12-19(33)13-31(21)26(37)24(27(3,4)5)29-16(2)32/h6-9,14,19-21,24,33H,10-13H2,1-5H3,(H,29,32)(H,30,36)(H,34,35)/t19-,20+,21+,24-/m1/s1

Standard InChI Key:  MQHVWNGHINPEGU-MDAIXWLXSA-N

Alternative Forms

1. Parent:

   

   ALA5182075

   ---

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: 544.67

Molecular Weight (Monoisotopic): 544.2356

AlogP: 2.65

#Rotatable Bonds: 9

Polar Surface Area: 148.93

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.67

CX Basic pKa: 2.64

CX LogP: 0.73

CX LogD: -1.93

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.38

Np Likeness Score: -0.21

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