ID: ALA4580845

Max Phase: Preclinical

Molecular Formula: C38H53N5O7

Molecular Weight: 691.87

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C(=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/C38H53N5O7/c1-24(2)20-30(33(44)38(5)23-50-38)40-36(47)32(22-26-10-8-7-9-11-26)41-35(46)31(21-25(3)4)42-37(48)43-18-16-28(17-19-43)39-34(45)27-12-14-29(49-6)15-13-27/h7-15,24-25,28,30-32H,16-23H2,1-6H3,(H,39,45)(H,40,47)(H,41,46)(H,42,48)/t30-,31-,32-,38+/m0/s1

Standard InChI Key:  DWBXJTGBTKJELX-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: 691.87

Molecular Weight (Monoisotopic): 691.3945

AlogP: 3.63

#Rotatable Bonds: 16

Polar Surface Area: 158.47

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.37

CX Basic pKa:

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.20

Np Likeness Score: -0.32

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