ID: ALA2397474

Max Phase: Preclinical

Molecular Formula: C33H61N3O6

Molecular Weight: 595.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCN(CC(C)(C)C)C(=O)N[C@H]1CCCC[C@@H]1OC(=O)CCNC(=O)[C@@H]1OC(C)(C)OCC1(C)C

Standard InChI:  InChI=1S/C33H61N3O6/c1-9-10-11-12-13-14-17-22-36(23-31(2,3)4)30(39)35-25-18-15-16-19-26(25)41-27(37)20-21-34-29(38)28-32(5,6)24-40-33(7,8)42-28/h25-26,28H,9-24H2,1-8H3,(H,34,38)(H,35,39)/t25-,26-,28-/m0/s1

Standard InChI Key:  NWLFOBZKYXKBOF-NSVAZKTRSA-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: 595.87

Molecular Weight (Monoisotopic): 595.4560

AlogP: 6.33

#Rotatable Bonds: 15

Polar Surface Area: 106.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.51

CX LogP: 6.21

CX LogD: 6.21

Aromatic Rings: 0

Heavy Atoms: 42

QED Weighted: 0.17

Np Likeness Score: 0.05

References

1. Eguchi K, Fujiwara Y, Hayashida A, Horlad H, Kato H, Rotinsulu H, Losung F, Mangindaan RE, de Voogd NJ, Takeya M, Tsukamoto S..  (2013)  Manzamine A, a marine-derived alkaloid, inhibits accumulation of cholesterol ester in macrophages and suppresses hyperlipidemia and atherosclerosis in vivo.,  21  (13): [PMID:23665143] [10.1016/j.bmc.2013.04.025]

Source

Source(1):

• Scientific Literature