ID: ALA444833

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)NCCCCCCCC(=O)O)c1

Standard InChI:  InChI=1S/C36H51F2N3O6/c1-4-17-41(18-5-2)36(47)28-14-12-13-27(22-28)35(46)40-31(21-25-19-29(37)24-30(38)20-25)32(42)23-26(6-3)34(45)39-16-11-9-7-8-10-15-33(43)44/h12-14,19-20,22,24,26,31-32,42H,4-11,15-18,21,23H2,1-3H3,(H,39,45)(H,40,46)(H,43,44)/t26-,31+,32+/m1/s1

Standard InChI Key:  QXPWEFXYHVCZEV-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: 659.81

Molecular Weight (Monoisotopic): 659.3746

AlogP: 5.89

#Rotatable Bonds: 22

Polar Surface Area: 136.04

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.93

CX Basic pKa:

CX LogP: 6.02

CX LogD: 3.59

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.12

Np Likeness Score: -0.55

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]

Source

Source(1):

• Scientific Literature