ID: ALA3740110

Max Phase: Preclinical

Molecular Formula: C22H32N4O6

Molecular Weight: 448.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NO

Standard InChI:  InChI=1S/C22H32N4O6/c1-14(18(27)24-16(19(28)25-31)13-15-9-6-5-7-10-15)23-20(29)17-11-8-12-26(17)21(30)32-22(2,3)4/h5-7,9-10,14,16-17,31H,8,11-13H2,1-4H3,(H,23,29)(H,24,27)(H,25,28)/t14-,16-,17-/m0/s1

Standard InChI Key:  MOXXBKWWKMYZAR-XIRDDKMYSA-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: 448.52

Molecular Weight (Monoisotopic): 448.2322

AlogP: 1.12

#Rotatable Bonds: 7

Polar Surface Area: 137.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.72

CX Basic pKa:

CX LogP: 0.96

CX LogD: 0.94

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -0.64

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