(4S)-4-amino-5-[[(1S)-2-[[(1S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

ID: ALA5290451

Max Phase: Preclinical

Molecular Formula: C38H39N7O7

Molecular Weight: 705.77

Names and Identifiers

Canonical SMILES:  N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C38H39N7O7/c39-27(13-14-34(46)47)35(48)43-31(15-21-18-40-28-10-4-1-7-24(21)28)36(49)44-32(16-22-19-41-29-11-5-2-8-25(22)29)37(50)45-33(38(51)52)17-23-20-42-30-12-6-3-9-26(23)30/h1-12,18-20,27,31-33,40-42H,13-17,39H2,(H,43,48)(H,44,49)(H,45,50)(H,46,47)(H,51,52)/t27-,31-,32-,33-/m0/s1

Standard InChI Key:  RNQBMSFANYUQDF-MKKRQWMVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5290451

   ---

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: 705.77

Molecular Weight (Monoisotopic): 705.2911

AlogP: 2.89

#Rotatable Bonds: 16

Polar Surface Area: 235.29

Molecular Species: ACID

HBA: 6

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.77

CX Basic pKa: 8.15

CX LogP: 0.17

CX LogD: -2.70

Aromatic Rings: 6

Heavy Atoms: 52

QED Weighted: 0.07

Np Likeness Score: 0.16

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