ID: ALA288342

Max Phase: Preclinical

Molecular Formula: C32H43F2N3O6

Molecular Weight: 603.71

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)NCCCC(=O)O)c1

Standard InChI:  InChI=1S/C32H43F2N3O6/c1-4-13-37(14-5-2)32(43)24-10-7-9-23(18-24)31(42)36-27(17-21-15-25(33)20-26(34)16-21)28(38)19-22(6-3)30(41)35-12-8-11-29(39)40/h7,9-10,15-16,18,20,22,27-28,38H,4-6,8,11-14,17,19H2,1-3H3,(H,35,41)(H,36,42)(H,39,40)/t22-,27+,28+/m1/s1

Standard InChI Key:  UNMRHLWSLAAHOI-WWEDSPNTSA-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: 603.71

Molecular Weight (Monoisotopic): 603.3120

AlogP: 4.33

#Rotatable Bonds: 18

Polar Surface Area: 136.04

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.38

CX Basic pKa:

CX LogP: 4.24

CX LogD: 1.34

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.19

Np Likeness Score: -0.67

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