ID: ALA1939721

Max Phase: Preclinical

Molecular Formula: C33H50N14O8

Molecular Weight: 770.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CCCC(=O)NCCCNC(=O)CCCN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C33H50N14O8/c1-44(12-18-24(50)26(52)32(54-18)46-16-42-22-28(34)38-14-40-30(22)46)10-3-6-20(48)36-8-5-9-37-21(49)7-4-11-45(2)13-19-25(51)27(53)33(55-19)47-17-43-23-29(35)39-15-41-31(23)47/h14-19,24-27,32-33,50-53H,3-13H2,1-2H3,(H,36,48)(H,37,49)(H2,34,38,40)(H2,35,39,41)/t18-,19-,24-,25-,26-,27-,32-,33-/m1/s1

Standard InChI Key:  JDIUYWLBPRHBCI-NWLZMPCLSA-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: 770.85

Molecular Weight (Monoisotopic): 770.3936

AlogP: -2.88

#Rotatable Bonds: 18

Polar Surface Area: 303.30

Molecular Species: BASE

HBA: 20

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.17

CX Basic pKa: 8.69

CX LogP: -4.04

CX LogD: -6.09

Aromatic Rings: 4

Heavy Atoms: 55

QED Weighted: 0.05

Np Likeness Score: 0.00

References

1. Joce C, White R, Stockley PG, Warriner S, Turnbull WB, Nelson A..  (2012)  Design, synthesis and in vitro evaluation of novel bivalent S-adenosylmethionine analogues.,  22  (1): [PMID:22137339] [10.1016/j.bmcl.2011.11.017]

Source

Source(1):

• Scientific Literature