(3S,6S,9S,12S,15S,21S,24S)-3-amino-12,21-bis(2-carboxyethyl)-6-(carboxymethyl)-15-[(1R)-1-hydroxyethyl]-9-methyl-4,7,10,13,16,19,22-heptaoxo-29-oxa-26-thia-5,8,11,14,17,20,23-heptazabicyclo[28.2.2]tetratriaconta-1(32),30,33-triene-24-carboxylic acid

ID: ALA5283782

Max Phase: Preclinical

Molecular Formula: C37H52N8O17S

Molecular Weight: 912.93

Names and Identifiers

Canonical SMILES:  C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc2ccc(cc2)OCCSC[C@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O

Standard InChI:  InChI=1S/C37H52N8O17S/c1-17-31(54)42-23(8-10-28(50)51)34(57)45-30(18(2)46)36(59)39-15-26(47)41-22(7-9-27(48)49)33(56)44-25(37(60)61)16-63-12-11-62-20-5-3-19(4-6-20)13-21(38)32(55)43-24(14-29(52)53)35(58)40-17/h3-6,17-18,21-25,30,46H,7-16,38H2,1-2H3,(H,39,59)(H,40,58)(H,41,47)(H,42,54)(H,43,55)(H,44,56)(H,45,57)(H,48,49)(H,50,51)(H,52,53)(H,60,61)/t17-,18+,21-,22-,23-,24-,25+,30-/m0/s1

Standard InChI Key:  GLUNZERKIOUVHX-SFHAFHHTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5283782

   ---

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: 912.93

Molecular Weight (Monoisotopic): 912.3171

AlogP: -4.60

#Rotatable Bonds: 10

Polar Surface Area: 408.38

Molecular Species: ACID

HBA: 15

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 25

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.19

CX Basic pKa: 7.73

CX LogP: -7.94

CX LogD: -17.63

Aromatic Rings: 1

Heavy Atoms: 63

QED Weighted: 0.10

Np Likeness Score: 1.09

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