ID: ALA44027

Max Phase: Preclinical

Molecular Formula: C38H50F2N4O9

Molecular Weight: 744.83

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)CC(=O)N[C@H](C(=O)N[C@H]2C[C@@H](C(=O)O)C[C@@H](C(=O)O)C2)C(C)C)c1

Standard InChI:  InChI=1S/C38H50F2N4O9/c1-5-10-44(11-6-2)36(49)24-9-7-8-23(15-24)34(47)42-30(14-22-12-27(39)19-28(40)13-22)31(45)20-32(46)43-33(21(3)4)35(48)41-29-17-25(37(50)51)16-26(18-29)38(52)53/h7-9,12-13,15,19,21,25-26,29-31,33,45H,5-6,10-11,14,16-18,20H2,1-4H3,(H,41,48)(H,42,47)(H,43,46)(H,50,51)(H,52,53)/t25-,26+,29-,30-,31-,33-/m0/s1

Standard InChI Key:  UIRBVORWZZIYQQ-UCTOGJPGSA-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: 744.83

Molecular Weight (Monoisotopic): 744.3546

AlogP: 3.53

#Rotatable Bonds: 18

Polar Surface Area: 202.44

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.82

CX Basic pKa:

CX LogP: 3.56

CX LogD: -2.54

Aromatic Rings: 2

Heavy Atoms: 53

QED Weighted: 0.13

Np Likeness Score: -0.60

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