N,N'-(1,3-Phenylenebismethylene)bis{(2'S)-2'-amino-4'-[5''-deoxy-5''-(dimethylamino)-adenosyl]butanamide}iodide tetratrifluoroacetic acid salt

ID: ALA1939716

Chembl Id: CHEMBL1939716

PubChem CID: 57395440

Max Phase: Preclinical

Molecular Formula: C42H61F3I2N16O10

Molecular Weight: 893.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[N+](C)(CC[C@H](N)C(=O)NCc1cccc(CNC(=O)[C@@H](N)CC[N+](C)(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F.[I-].[I-]

Standard InChI:  InChI=1S/C40H58N16O8.C2HF3O2.2HI/c1-55(2,15-25-29(57)31(59)39(63-25)53-19-51-27-33(43)47-17-49-35(27)53)10-8-23(41)37(61)45-13-21-6-5-7-22(12-21)14-46-38(62)24(42)9-11-56(3,4)16-26-30(58)32(60)40(64-26)54-20-52-28-34(44)48-18-50-36(28)54;3-2(4,5)1(6)7;;/h5-7,12,17-20,23-26,29-32,39-40,57-60H,8-11,13-16,41-42H2,1-4H3,(H4-2,43,44,45,46,47,48,49,50,61,62);(H,6,7);2*1H/t23-,24-,25+,26+,29+,30+,31+,32+,39+,40+;;;/m0.../s1

Standard InChI Key:  IAYKKCCEUBEVBV-GYKUFOSKSA-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

Calculated Properties

Molecular Weight: 893.02

Molecular Weight (Monoisotopic): 892.4769

AlogP: -3.41

#Rotatable Bonds: 18

Polar Surface Area: 348.86

Molecular Species: BASE

HBA: 20

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.11

CX Basic pKa: 8.55

CX LogP: -12.87

CX LogD: -14.68

Aromatic Rings: 5

Heavy Atoms: 64

QED Weighted: 0.04

Np Likeness Score: 0.19

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