ID: ALA5285825

Max Phase: Preclinical

Molecular Formula: C25H40N6O4

Molecular Weight: 488.63

Representations

Canonical SMILES:  CC(C)COC(=O)c1ccc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)C2CCC(CN)CC2)cc1

Standard InChI:  InChI=1S/C25H40N6O4/c1-16(2)15-35-24(34)19-9-11-20(12-10-19)30-23(33)21(4-3-13-29-25(27)28)31-22(32)18-7-5-17(14-26)6-8-18/h9-12,16-18,21H,3-8,13-15,26H2,1-2H3,(H,30,33)(H,31,32)(H4,27,28,29)/t17?,18-,21-/m0/s1

Standard InChI Key:  VCJXXPCXYYSRHF-VLQCZPCNSA-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: 488.63

Molecular Weight (Monoisotopic): 488.3111

AlogP: 1.95

#Rotatable Bonds: 12

Polar Surface Area: 172.42

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.39

CX Basic pKa: 11.78

CX LogP: 1.57

CX LogD: -3.08

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.11

Np Likeness Score: -0.59

References

1. Xie Z, Li Z, Shao Y, Liao C..  (2020)  Discovery and development of plasma kallikrein inhibitors for multiple diseases.,  190  [PMID:32066009] [10.1016/j.ejmech.2020.112137]

Source

Source(1):

• Scientific Literature