ID: ALA295769

Max Phase: Preclinical

Molecular Formula: C34H47F2N3O6

Molecular Weight: 631.76

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)NCCCCCC(=O)O)c1

Standard InChI:  InChI=1S/C34H47F2N3O6/c1-4-15-39(16-5-2)34(45)26-12-10-11-25(20-26)33(44)38-29(19-23-17-27(35)22-28(36)18-23)30(40)21-24(6-3)32(43)37-14-9-7-8-13-31(41)42/h10-12,17-18,20,22,24,29-30,40H,4-9,13-16,19,21H2,1-3H3,(H,37,43)(H,38,44)(H,41,42)/t24-,29+,30+/m1/s1

Standard InChI Key:  VGCDJFXZQIRXCZ-FRDKBHKLSA-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: 631.76

Molecular Weight (Monoisotopic): 631.3433

AlogP: 5.11

#Rotatable Bonds: 20

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: 4.30

CX Basic pKa:

CX LogP: 5.13

CX LogD: 2.17

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.15

Np Likeness Score: -0.58

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