ID: ALA1809251

Max Phase: Preclinical

Molecular Formula: C25H37N7O3S

Molecular Weight: 515.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC[C@H](NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1

Standard InChI:  InChI=1S/C25H37N7O3S/c1-2-7-21(31-16-18-11-13-20(14-12-18)24(26)27)23(33)22(10-6-15-30-25(28)29)32-36(34,35)17-19-8-4-3-5-9-19/h3-5,8-9,11-14,21-22,31-32H,2,6-7,10,15-17H2,1H3,(H3,26,27)(H4,28,29,30)/t21-,22+/m0/s1

Standard InChI Key:  PXVSKSKOTDZVPH-FCHUYYIVSA-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: 515.68

Molecular Weight (Monoisotopic): 515.2679

AlogP: 1.55

#Rotatable Bonds: 16

Polar Surface Area: 187.04

Molecular Species: BASE

HBA: 6

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.62

CX Basic pKa: 12.01

CX LogP: 1.20

CX LogD: -2.55

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.10

Np Likeness Score: -0.58

References

1. Sielaff F, Böttcher-Friebertshäuser E, Meyer D, Saupe SM, Volk IM, Garten W, Steinmetzer T..  (2011)  Development of substrate analogue inhibitors for the human airway trypsin-like protease HAT.,  21  (16): [PMID:21741839] [10.1016/j.bmcl.2011.06.033]

Source

Source(1):

• Scientific Literature