hexasodium 8-{4-tert-butyl-3-[3-({[3-({2-propyl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)phenyl]carbamoyl}amino)benzamido]benzamido}naphthalene-1,3,5-trisulfonate

ID: ALA5279103

Max Phase: Preclinical

Molecular Formula: C56H44N6Na6O23S6

Molecular Weight: 1367.44

Names and Identifiers

Canonical SMILES:  CCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C(C)(C)C)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C56H50N6O23S6.6Na/c1-5-8-29-13-14-32(53(65)59-41-17-19-45(88(74,75)76)38-25-36(86(68,69)70)27-47(49(38)41)90(80,81)82)23-43(29)61-51(63)30-9-6-11-34(21-30)57-55(67)58-35-12-7-10-31(22-35)52(64)62-44-24-33(15-16-40(44)56(2,3)4)54(66)60-42-18-20-46(89(77,78)79)39-26-37(87(71,72)73)28-48(50(39)42)91(83,84)85;;;;;;/h6-7,9-28H,5,8H2,1-4H3,(H,59,65)(H,60,66)(H,61,63)(H,62,64)(H2,57,58,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85);;;;;;/q;6*+1/p-6

Standard InChI Key:  OVJKUJPWKCPHCH-UHFFFAOYSA-H

Molfile:  

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M  CHG  8   1   1  52  -1  56  -1  60  -1  77  -1  81  -1  85  -1  93   1
M  CHG  4  94   1  95   1  96   1  97   1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1367.44

Molecular Weight (Monoisotopic): 1366.1252

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Jia L, Ma S..  (2016)  Recent advances in the discovery of heparanase inhibitors as anti-cancer agents.,  121  [PMID:27240275] [10.1016/j.ejmech.2016.05.052]

Source

Source(1):

• Scientific Literature