ID: ALA2089122

Max Phase: Preclinical

Molecular Formula: C26H40N10O5S

Molecular Weight: 604.74

Molecule Type: Protein

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCN)C(=O)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C26H40N10O5S/c1-14(22(39)34-17(8-4-12-27)21(38)25-36-16-7-2-3-9-19(16)42-25)33-24(41)18(10-11-20(29)37)35-23(40)15(28)6-5-13-32-26(30)31/h2-3,7,9,14-15,17-18H,4-6,8,10-13,27-28H2,1H3,(H2,29,37)(H,33,41)(H,34,39)(H,35,40)(H4,30,31,32)/t14-,15-,17-,18-/m0/s1

Standard InChI Key:  IITRUAXWGYJBIA-LAQRGFTBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 604.74

Molecular Weight (Monoisotopic): 604.2904

AlogP: -1.45

#Rotatable Bonds: 18

Polar Surface Area: 274.29

Molecular Species: BASE

HBA: 10

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.95

CX Basic pKa: 11.57

CX LogP: -3.13

CX LogD: -7.73

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.04

Np Likeness Score: -0.22

References

1. Colombo E, Désilets A, Duchêne D, Chagnon F, Najmanovich R, Leduc R, Marsault E..  (2012)  Design and synthesis of potent, selective inhibitors of matriptase.,  3  (7): [PMID:24900505] [10.1021/ml3000534]

Source

Source(1):

• Scientific Literature