ID: ALA4093566

Max Phase: Preclinical

Molecular Formula: C39H51N7O5S

Molecular Weight: 729.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C39H51N7O5S/c1-22(2)33(36(51)44-29(7-5-13-42-38(40)41)34(49)37-45-28-6-3-4-8-31(28)52-37)46-35(50)30(17-23-9-11-27(47)12-10-23)43-32(48)21-39-18-24-14-25(19-39)16-26(15-24)20-39/h3-4,6,8-12,22,24-26,29-30,33,47H,5,7,13-21H2,1-2H3,(H,43,48)(H,44,51)(H,46,50)(H4,40,41,42)/t24?,25?,26?,29-,30-,33-,39?/m0/s1

Standard InChI Key:  QAPSYAMDXZAJAM-IZRBKMMWSA-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: 729.95

Molecular Weight (Monoisotopic): 729.3672

AlogP: 4.41

#Rotatable Bonds: 16

Polar Surface Area: 199.39

Molecular Species: BASE

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa: 11.59

CX LogP: 3.85

CX LogD: 2.17

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.05

Np Likeness Score: -0.29

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