ID: ALA1939718

Max Phase: Preclinical

Molecular Formula: C42H63N17O9

Molecular Weight: 950.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CCCC(=O)NCCOC1CCCCCc2c1nnn2CCNC(=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/C42H63N17O9/c1-55(18-26-33(62)35(64)41(67-26)57-22-51-31-37(43)47-20-49-39(31)57)14-6-10-28(60)45-12-16-59-24-8-4-3-5-9-25(30(24)53-54-59)66-17-13-46-29(61)11-7-15-56(2)19-27-34(63)36(65)42(68-27)58-23-52-32-38(44)48-21-50-40(32)58/h20-23,25-27,33-36,41-42,62-65H,3-19H2,1-2H3,(H,45,60)(H,46,61)(H2,43,47,49)(H2,44,48,50)/t25?,26-,27-,33-,34-,35-,36-,41-,42-/m1/s1

Standard InChI Key:  BHXTUNAYZWRUNW-ZACKKUECSA-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: 950.08

Molecular Weight (Monoisotopic): 949.4995

AlogP: -1.81

#Rotatable Bonds: 21

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: -2.50

CX LogD: -4.55

Aromatic Rings: 5

Heavy Atoms: 68

QED Weighted: 0.04

Np Likeness Score: -0.31

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