ID: ALA42447

Max Phase: Preclinical

Molecular Formula: C37H53F2N3O6

Molecular Weight: 673.84

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)OC)c1

Standard InChI:  InChI=1S/C37H53F2N3O6/c1-5-18-42(19-6-2)37(47)29-15-13-14-28(23-29)36(46)41-32(22-26-20-30(38)25-31(39)21-26)33(43)24-27(7-3)35(45)40-17-12-10-8-9-11-16-34(44)48-4/h13-15,20-21,23,25,27,32-33,43H,5-12,16-19,22,24H2,1-4H3,(H,40,45)(H,41,46)/t27-,32+,33+/m1/s1

Standard InChI Key:  AAEFFNYHGPFQKQ-LGBXHZPNSA-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: 673.84

Molecular Weight (Monoisotopic): 673.3902

AlogP: 5.98

#Rotatable Bonds: 22

Polar Surface Area: 125.04

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: 6.17

CX LogD: 6.17

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.10

Np Likeness Score: -0.57

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