ID: ALA4571909

Max Phase: Preclinical

Molecular Formula: C38H54N6O7

Molecular Weight: 706.89

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(NC(=O)NC2CCN(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]3(C)CO3)CC2)cc1

Standard InChI:  InChI=1S/C38H54N6O7/c1-24(2)20-30(33(45)38(5)23-51-38)41-35(47)32(22-26-10-8-7-9-11-26)42-34(46)31(21-25(3)4)43-37(49)44-18-16-28(17-19-44)40-36(48)39-27-12-14-29(50-6)15-13-27/h7-15,24-25,28,30-32H,16-23H2,1-6H3,(H,41,47)(H,42,46)(H,43,49)(H2,39,40,48)/t30-,31-,32-,38+/m0/s1

Standard InChI Key:  UKROSCGCJYOMQQ-FMMOARAPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 706.89

Molecular Weight (Monoisotopic): 706.4054

AlogP: 4.02

#Rotatable Bonds: 16

Polar Surface Area: 170.50

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.36

CX Basic pKa:

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 2

Heavy Atoms: 51

QED Weighted: 0.16

Np Likeness Score: -0.50

References

1. Dong XW, Zhang JK, Xu L, Che JX, Cheng G, Hu XB, Sheng L, Gao AH, Li J, Liu T, Hu YZ, Zhou YB..  (2019)  Covalent docking modelling-based discovery of tripeptidyl epoxyketone proteasome inhibitors composed of aliphatic-heterocycles.,  164  [PMID:30639896] [10.1016/j.ejmech.2018.12.064]

Source

Source(1):

• Scientific Literature