ID: ALA5272223

Max Phase: Preclinical

Molecular Formula: C35H53N7O16S

Molecular Weight: 859.91

Representations

Canonical SMILES:  CC(=O)N[C@@H](CC(=O)O)C(=O)N1CSC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C35H53N7O16S/c1-17(43)29(33(55)36-14-25(45)38-20(8-10-26(46)47)30(52)40-23(35(57)58)12-19-6-4-3-5-7-19)41-31(53)21(9-11-27(48)49)39-32(54)24-15-59-16-42(24)34(56)22(13-28(50)51)37-18(2)44/h17,19-24,29,43H,3-16H2,1-2H3,(H,36,55)(H,37,44)(H,38,45)(H,39,54)(H,40,52)(H,41,53)(H,46,47)(H,48,49)(H,50,51)(H,57,58)/t17-,20+,21+,22+,23+,24+,29+/m1/s1

Standard InChI Key:  QWKRZSUAWHYNAE-DMTHXQJOSA-N

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

Properties

Molecular Weight: 859.91

Molecular Weight (Monoisotopic): 859.3269

AlogP: -2.91

#Rotatable Bonds: 24

Polar Surface Area: 364.34

Molecular Species: ACID

HBA: 13

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.30

CX Basic pKa:

CX LogP: -4.27

CX LogD: -17.05

Aromatic Rings: 0

Heavy Atoms: 59

QED Weighted: 0.05

Np Likeness Score: -0.03

References

1. Mou Y, Wen S, Li YX, Gao XX, Zhang X, Jiang ZY..  (2020)  Recent progress in Keap1-Nrf2 protein-protein interaction inhibitors.,  202  [PMID:32668381] [10.1016/j.ejmech.2020.112532]

Source

Source(1):

• Scientific Literature