ID: ALA1939720

Max Phase: Preclinical

Molecular Formula: C32H48N14O8

Molecular Weight: 756.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CCCC(=O)NCCNC(=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/C32H48N14O8/c1-43(11-17-23(49)25(51)31(53-17)45-15-41-21-27(33)37-13-39-29(21)45)9-3-5-19(47)35-7-8-36-20(48)6-4-10-44(2)12-18-24(50)26(52)32(54-18)46-16-42-22-28(34)38-14-40-30(22)46/h13-18,23-26,31-32,49-52H,3-12H2,1-2H3,(H,35,47)(H,36,48)(H2,33,37,39)(H2,34,38,40)/t17-,18-,23-,24-,25-,26-,31-,32-/m1/s1

Standard InChI Key:  NCZCWDXUOADVJF-FOFFUDTNSA-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: 756.83

Molecular Weight (Monoisotopic): 756.3780

AlogP: -3.27

#Rotatable Bonds: 17

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: -4.10

CX LogD: -6.15

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.05

Np Likeness Score: 0.01

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