ID: ALA43962

Max Phase: Preclinical

Molecular Formula: C35H43F2N3O4

Molecular Weight: 607.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](CC)C(=O)NCc2ccccc2)c1

Standard InChI:  InChI=1S/C35H43F2N3O4/c1-4-15-40(16-5-2)35(44)28-14-10-13-27(20-28)34(43)39-31(19-25-17-29(36)22-30(37)18-25)32(41)21-26(6-3)33(42)38-23-24-11-8-7-9-12-24/h7-14,17-18,20,22,26,31-32,41H,4-6,15-16,19,21,23H2,1-3H3,(H,38,42)(H,39,43)/t26-,31+,32+/m1/s1

Standard InChI Key:  CERYXSCNSXHXDY-GWTOPCPNSA-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: 607.74

Molecular Weight (Monoisotopic): 607.3222

AlogP: 5.66

#Rotatable Bonds: 16

Polar Surface Area: 98.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.96

CX LogD: 5.96

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.20

Np Likeness Score: -0.83

References

1. Hom RK, Gailunas AF, Mamo S, Fang LY, Tung JS, Walker DE, Davis D, Thorsett ED, Jewett NE, Moon JB, John V..  (2004)  Design and synthesis of hydroxyethylene-based peptidomimetic inhibitors of human beta-secretase.,  47  (1): [PMID:14695829] [10.1021/jm0304008]

2. Rajamani R, Reynolds CH..  (2004)  Modeling the binding affinities of beta-secretase inhibitors: application to subsite specificity.,  14  (19): [PMID:15341936] [10.1016/j.bmcl.2004.07.044]

Source

Source(1):

• Scientific Literature