ID: ALA3740244

Max Phase: Preclinical

Molecular Formula: C37H52N5O9P

Molecular Weight: 741.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C37H52N5O9P/c1-26(35(45)41-21-12-19-31(41)36(46)50-2)25-52(48,49)32(23-27-13-5-3-6-14-27)40-33(43)29(17-9-10-20-38)39-34(44)30-18-11-22-42(30)37(47)51-24-28-15-7-4-8-16-28/h3-8,13-16,26,29-32H,9-12,17-25,38H2,1-2H3,(H,39,44)(H,40,43)(H,48,49)/t26-,29+,30+,31+,32-/m1/s1

Standard InChI Key:  QSEZVPPIALQKHF-CDPVQLQCSA-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: 741.82

Molecular Weight (Monoisotopic): 741.3503

AlogP: 3.16

#Rotatable Bonds: 17

Polar Surface Area: 197.67

Molecular Species: ZWITTERION

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.54

CX Basic pKa: 10.20

CX LogP: 0.85

CX LogD: 0.85

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.11

Np Likeness Score: -0.15

References

1. France DJ, Stepek G, Houston DR, Williams L, McCormack G, Walkinshaw MD, Page AP..  (2015)  Identification and activity of inhibitors of the essential nematode-specific metalloprotease DPY-31.,  25  (24): [PMID:26546217] [10.1016/j.bmcl.2015.10.077]

Source

Source(1):

• Scientific Literature