ID: ALA377651

Max Phase: Preclinical

Molecular Formula: C43H65N6O11PS

Molecular Weight: 905.06

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)P(=O)(Oc1ccccc1)Oc1ccccc1

Standard InChI:  InChI=1S/C43H65N6O11PS/c44-21-10-9-19-39(61(54,59-33-12-3-1-4-13-33)60-34-14-5-2-6-15-34)47-42(52)36-16-11-23-49(36)40(51)20-24-55-26-28-57-30-31-58-29-27-56-25-22-45-38(50)18-8-7-17-37-41-35(32-62-37)46-43(53)48-41/h1-6,12-15,35-37,39,41H,7-11,16-32,44H2,(H,45,50)(H,47,52)(H2,46,48,53)/t35-,36-,37-,39-,41-/m0/s1

Standard InChI Key:  IDYXWNLWEWPKFX-PPJGDPJPSA-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: 905.06

Molecular Weight (Monoisotopic): 904.4170

AlogP: 4.20

#Rotatable Bonds: 31

Polar Surface Area: 218.11

Molecular Species: BASE

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.92

CX Basic pKa: 10.19

CX LogP: 1.43

CX LogD: -1.12

Aromatic Rings: 2

Heavy Atoms: 62

QED Weighted: 0.04

Np Likeness Score: -0.53

References

1. Pan Z, Jeffery DA, Chehade K, Beltman J, Clark JM, Grothaus P, Bogyo M, Baruch A..  (2006)  Development of activity-based probes for trypsin-family serine proteases.,  16  (11): [PMID:16554154] [10.1016/j.bmcl.2006.03.012]

Source

Source(1):

• Scientific Literature