ID: ALA295109

Max Phase: Preclinical

Molecular Formula: C36H51F2N3O6

Molecular Weight: 659.81

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)N[C@H]2C[C@@H](OC)C[C@@H](OC)C2)c1

Standard InChI:  InChI=1S/C36H51F2N3O6/c1-6-12-41(13-7-2)36(45)26-11-9-10-25(17-26)35(44)40-32(16-23-14-27(37)19-28(38)15-23)33(42)18-24(8-3)34(43)39-29-20-30(46-4)22-31(21-29)47-5/h9-11,14-15,17,19,24,29-33,42H,6-8,12-13,16,18,20-22H2,1-5H3,(H,39,43)(H,40,44)/t24-,29-,30+,31-,32+,33+/m1/s1

Standard InChI Key:  PELCHZGPMNNYHX-HMHRWXBJSA-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: 659.81

Molecular Weight (Monoisotopic): 659.3746

AlogP: 5.04

#Rotatable Bonds: 17

Polar Surface Area: 117.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.22

Np Likeness Score: -0.49

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