ID: ALA377737

Max Phase: Preclinical

Molecular Formula: C38H72FN4O12PS

Molecular Weight: 859.05

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOP(=O)(F)CCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21

Standard InChI:  InChI=1S/C38H72FN4O12PS/c1-2-55-56(39,47)31-11-7-5-3-4-6-8-13-35(44)40-15-17-48-19-21-50-23-25-52-27-29-54-30-28-53-26-24-51-22-20-49-18-16-41-36(45)14-10-9-12-34-37-33(32-57-34)42-38(46)43-37/h33-34,37H,2-32H2,1H3,(H,40,44)(H,41,45)(H2,42,43,46)/t33-,34-,37-,56?/m0/s1

Standard InChI Key:  DXIPUHOKKWYVAJ-IPAHOBEZSA-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: 859.05

Molecular Weight (Monoisotopic): 858.4589

AlogP: 4.38

#Rotatable Bonds: 41

Polar Surface Area: 190.24

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.49

CX Basic pKa:

CX LogP: 1.10

CX LogD: 1.10

Aromatic Rings: 0

Heavy Atoms: 57

QED Weighted: 0.04

Np Likeness Score: -0.32

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