ID: ALA41851

Max Phase: Preclinical

Molecular Formula: C38H43F2N3O9

Molecular Weight: 723.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)C(O)c1ccccc1-c1ccccc1)C(=O)N[C@H]1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1

Standard InChI:  InChI=1S/C38H43F2N3O9/c1-20(2)33(35(47)41-27-16-23(37(49)50)15-24(17-27)38(51)52)43-32(45)19-31(44)30(14-21-12-25(39)18-26(40)13-21)42-36(48)34(46)29-11-7-6-10-28(29)22-8-4-3-5-9-22/h3-13,18,20,23-24,27,30-31,33-34,44,46H,14-17,19H2,1-2H3,(H,41,47)(H,42,48)(H,43,45)(H,49,50)(H,51,52)/t23-,24+,27-,30-,31-,33-,34?/m0/s1

Standard InChI Key:  DIPNZVXJUGCGCY-KAUMSOOVSA-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: 723.77

Molecular Weight (Monoisotopic): 723.2967

AlogP: 3.35

#Rotatable Bonds: 15

Polar Surface Area: 202.36

Molecular Species: ACID

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.82

CX Basic pKa:

CX LogP: 3.42

CX LogD: -2.69

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.12

Np Likeness Score: -0.08

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