ID: ALA288168

Max Phase: Preclinical

Molecular Formula: C41H54N4O10

Molecular Weight: 762.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)C(O)c1cccc2ccccc12)[C@@H](O)C[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C41H54N4O10/c1-23(2)20-32(44-40(53)36(49)29-17-11-15-27-14-9-10-16-28(27)29)34(46)22-30(24(3)4)38(51)42-25(5)37(50)43-31(18-19-35(47)48)39(52)45-33(41(54)55)21-26-12-7-6-8-13-26/h6-17,23-25,30-34,36,46,49H,18-22H2,1-5H3,(H,42,51)(H,43,50)(H,44,53)(H,45,52)(H,47,48)(H,54,55)/t25-,30-,31-,32-,33-,34-,36?/m0/s1

Standard InChI Key:  AOHSIJRTXBZIPX-XXJCSFQXSA-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: 762.90

Molecular Weight (Monoisotopic): 762.3840

AlogP: 3.09

#Rotatable Bonds: 21

Polar Surface Area: 231.46

Molecular Species: ACID

HBA: 8

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.55

CX Basic pKa:

CX LogP: 3.31

CX LogD: -3.10

Aromatic Rings: 3

Heavy Atoms: 55

QED Weighted: 0.08

Np Likeness Score: 0.31

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