ID: ALA1939719

Max Phase: Preclinical

Molecular Formula: C44H67N17O9

Molecular Weight: 978.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CCCC(=O)NCCCCn1nnc2c1CCCCCC2OCCNC(=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/C44H67N17O9/c1-57(20-28-35(64)37(66)43(69-28)59-24-53-33-39(45)49-22-51-41(33)59)16-8-12-30(62)47-14-6-7-18-61-26-10-4-3-5-11-27(32(26)55-56-61)68-19-15-48-31(63)13-9-17-58(2)21-29-36(65)38(67)44(70-29)60-25-54-34-40(46)50-23-52-42(34)60/h22-25,27-29,35-38,43-44,64-67H,3-21H2,1-2H3,(H,47,62)(H,48,63)(H2,45,49,51)(H2,46,50,52)/t27?,28-,29-,35-,36-,37-,38-,43-,44-/m1/s1

Standard InChI Key:  ROWSUWMWDMPTSB-SJPUVACQSA-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: 978.13

Molecular Weight (Monoisotopic): 977.5308

AlogP: -1.03

#Rotatable Bonds: 23

Polar Surface Area: 343.24

Molecular Species: BASE

HBA: 24

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 26

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.17

CX Basic pKa: 8.69

CX LogP: -1.92

CX LogD: -3.97

Aromatic Rings: 5

Heavy Atoms: 70

QED Weighted: 0.04

Np Likeness Score: -0.30

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