NA

ID: ALA4763932

Chembl Id: CHEMBL4763932

PubChem CID: 162661565

Max Phase: Preclinical

Molecular Formula: C49H34N6Na2O11S2

Molecular Weight: 948.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3cccc4cc(S(=O)(=O)[O-])ccc34)cc2)cc1)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3cccc4cc(S(=O)(=O)[O-])ccc34)cc2)cc1.[Na+].[Na+]

Standard InChI:  InChI=1S/C49H36N6O11S2.2Na/c56-45(50-35-15-7-31(8-16-35)47(58)54-43-5-1-3-33-27-39(67(61,62)63)23-25-41(33)43)29-11-19-37(20-12-29)52-49(60)53-38-21-13-30(14-22-38)46(57)51-36-17-9-32(10-18-36)48(59)55-44-6-2-4-34-28-40(68(64,65)66)24-26-42(34)44;;/h1-28H,(H,50,56)(H,51,57)(H,54,58)(H,55,59)(H2,52,53,60)(H,61,62,63)(H,64,65,66);;/q;2*+1/p-2

Standard InChI Key:  KNMSYSRAKSNCIU-UHFFFAOYSA-L

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 948.99

Molecular Weight (Monoisotopic): 948.1883

AlogP: 9.14

#Rotatable Bonds: 12

Polar Surface Area: 266.27

Molecular Species: ACID

HBA: 9

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 4

CX Acidic pKa: -2.36

CX Basic pKa: ┄

CX LogP: 7.83

CX LogD: 3.07

Aromatic Rings: 8

Heavy Atoms: 68

QED Weighted: 0.05

Np Likeness Score: -0.61

References

1. Parveen N,Lin YL,Khan MI,Chou RH,Sun CM,Yu C.  (2020)  Suramin derivatives play an important role in blocking the interaction between FGF1 and FGFRD2 to inhibit cell proliferation.,  206  [PMID:32827875] [10.1016/j.ejmech.2020.112656]

Source

Source(1):

• Scientific Literature