ID: ALA4093487

Max Phase: Preclinical

Molecular Formula: C40H44N8O7S

Molecular Weight: 780.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C40H44N8O7S/c41-29(20-23-7-13-26(49)14-8-23)36(53)46-32(21-24-9-15-27(50)16-10-24)38(55)47-33(22-25-11-17-28(51)18-12-25)37(54)45-31(5-3-19-44-40(42)43)35(52)39-48-30-4-1-2-6-34(30)56-39/h1-2,4,6-18,29,31-33,49-51H,3,5,19-22,41H2,(H,45,54)(H,46,53)(H,47,55)(H4,42,43,44)/t29-,31-,32-,33-/m0/s1

Standard InChI Key:  HCTPBIOGHNIJMU-BBXFGWPUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 780.91

Molecular Weight (Monoisotopic): 780.3054

AlogP: 2.37

#Rotatable Bonds: 18

Polar Surface Area: 265.87

Molecular Species: BASE

HBA: 11

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.02

CX Basic pKa: 11.59

CX LogP: 2.48

CX LogD: 0.88

Aromatic Rings: 5

Heavy Atoms: 56

QED Weighted: 0.03

Np Likeness Score: -0.13

References

1. St-Georges C, Désilets A, Béliveau F, Ghinet M, Dion SP, Colombo É, Boudreault PL, Najmanovich RJ, Leduc R, Marsault É..  (2017)  Modulating the selectivity of matriptase-2 inhibitors with unnatural amino acids.,  129  [PMID:28219045] [10.1016/j.ejmech.2017.02.006]

Source

Source(1):

• Scientific Literature