ID: ALA4078056

Max Phase: Preclinical

Molecular Formula: C37H48ClN7O5S

Molecular Weight: 738.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(C(=O)NCc2nccs2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl

Standard InChI:  InChI=1S/C37H48ClN7O5S/c1-37(2,3)24-42-31(46)21-30(44-36(50)45-18-15-26(16-19-45)33(47)41-23-32-39-17-20-51-32)35(49)43-29(14-13-25-9-5-4-6-10-25)34(48)40-22-27-11-7-8-12-28(27)38/h4-12,17,20,26,29-30H,13-16,18-19,21-24H2,1-3H3,(H,40,48)(H,41,47)(H,42,46)(H,43,49)(H,44,50)/t29-,30-/m0/s1

Standard InChI Key:  ZTFFBXDJQDTVQS-KYJUHHDHSA-N

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

Properties

Molecular Weight: 738.36

Molecular Weight (Monoisotopic): 737.3126

AlogP: 4.19

#Rotatable Bonds: 15

Polar Surface Area: 161.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.29

CX Basic pKa: 2.19

CX LogP: 3.01

CX LogD: 3.01

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.16

Np Likeness Score: -1.39

References

1. Zhuang R, Gao L, Lv X, Xi J, Sheng L, Zhao Y, He R, Hu X, Shao Y, Pan X, Liu S, Huang W, Zhou Y, Li J, Zhang J..  (2017)  Exploration of novel piperazine or piperidine constructed non-covalent peptidyl derivatives as proteasome inhibitors.,  126  [PMID:28027531] [10.1016/j.ejmech.2016.12.034]

Source

Source(1):

• Scientific Literature