ID: ALA42564

Max Phase: Preclinical

Molecular Formula: C42H55N5O11

Molecular Weight: 805.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)C(O)c1cccc2ccccc12)[C@@H](O)CC(=O)N[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/C42H55N5O11/c1-23(2)20-31(45-41(56)37(52)29-17-11-15-27-14-9-10-16-28(27)29)33(48)22-34(49)47-36(24(3)4)40(55)43-25(5)38(53)44-30(18-19-35(50)51)39(54)46-32(42(57)58)21-26-12-7-6-8-13-26/h6-17,23-25,30-33,36-37,48,52H,18-22H2,1-5H3,(H,43,55)(H,44,53)(H,45,56)(H,46,54)(H,47,49)(H,50,51)(H,57,58)/t25-,30-,31-,32-,33-,36-,37?/m0/s1

Standard InChI Key:  OKXXIBJDLBMFLA-LEQRVNFRSA-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: 805.93

Molecular Weight (Monoisotopic): 805.3898

AlogP: 1.96

#Rotatable Bonds: 22

Polar Surface Area: 260.56

Molecular Species: ACID

HBA: 9

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.55

CX Basic pKa:

CX LogP: 2.10

CX LogD: -4.31

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.07

Np Likeness Score: 0.22

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