ID: ALA5287949

Max Phase: Preclinical

Molecular Formula: C16H31N5O6

Molecular Weight: 389.45

Representations

Canonical SMILES:  NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C16H31N5O6/c17-7-3-1-5-11(20-14(24)10(19)9-13(22)23)15(25)21-12(16(26)27)6-2-4-8-18/h10-12H,1-9,17-19H2,(H,20,24)(H,21,25)(H,22,23)(H,26,27)/t10-,11-,12-/m0/s1

Standard InChI Key:  NVFSJIXJZCDICF-SRVKXCTJSA-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: 389.45

Molecular Weight (Monoisotopic): 389.2274

AlogP: -1.90

#Rotatable Bonds: 15

Polar Surface Area: 210.86

Molecular Species: ZWITTERION

HBA: 7

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.39

CX Basic pKa: 13.78

CX LogP: -7.19

CX LogD: -7.96

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.16

Np Likeness Score: 0.55

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