(3S,6S,9S,12S,15S,21S,24S)-3-amino-12,21-bis(2-carboxyethyl)-6-(carboxymethyl)-15-[(1R)-1-hydroxyethyl]-9-[(1S)-1-methylpropyl]-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: ALA5285539

Max Phase: Preclinical

Molecular Formula: C40H58N8O17S

Molecular Weight: 955.01

Names and Identifiers

Canonical SMILES:  CC[C@H](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/C40H58N8O17S/c1-4-19(2)32-39(62)44-25(10-12-30(53)54)36(59)48-33(20(3)49)38(61)42-17-28(50)43-24(9-11-29(51)52)35(58)46-27(40(63)64)18-66-14-13-65-22-7-5-21(6-8-22)15-23(41)34(57)45-26(16-31(55)56)37(60)47-32/h5-8,19-20,23-27,32-33,49H,4,9-18,41H2,1-3H3,(H,42,61)(H,43,50)(H,44,62)(H,45,57)(H,46,58)(H,47,60)(H,48,59)(H,51,52)(H,53,54)(H,55,56)(H,63,64)/t19-,20+,23-,24-,25-,26-,27+,32-,33-/m0/s1

Standard InChI Key:  LSRHPYODVODDAU-DNYYETACSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5285539

   ---

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: 955.01

Molecular Weight (Monoisotopic): 954.3641

AlogP: -3.58

#Rotatable Bonds: 12

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: 3.22

CX Basic pKa: 7.73

CX LogP: -6.60

CX LogD: -16.21

Aromatic Rings: 1

Heavy Atoms: 66

QED Weighted: 0.09

Np Likeness Score: 1.07

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