ID: ALA5288522

Max Phase: Preclinical

Molecular Formula: C55H58N6Na6O21S6

Molecular Weight: 1325.44

Representations

Canonical SMILES:  CC(C)(C)c1cc(Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)ccc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3ccc(Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)cc3C(C)(C)C)c2)c1.[NaH].[NaH].[NaH].[NaH].[NaH].[NaH]

Standard InChI:  InChI=1S/C55H52N6O21S6.6Na.6H/c1-54(2,3)39-23-33(56-43-17-19-45(85(71,72)73)37-25-35(83(65,66)67)27-47(49(37)43)87(77,78)79)13-15-41(39)60-51(62)29-9-7-11-31(21-29)58-53(64)59-32-12-8-10-30(22-32)52(63)61-42-16-14-34(24-40(42)55(4,5)6)57-44-18-20-46(86(74,75)76)38-26-36(84(68,69)70)28-48(50(38)44)88(80,81)82;;;;;;;;;;;;/h7-28,56-57H,1-6H3,(H,60,62)(H,61,63)(H2,58,59,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82);;;;;;;;;;;;

Standard InChI Key:  BMVVVIFXRFKRAA-UHFFFAOYSA-N

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

Properties

Molecular Weight: 1325.44

Molecular Weight (Monoisotopic): 1324.1510

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. Fu K, Bai Z, Chen L, Ye W, Wang M, Hu J, Liu C, Zhou W..  (2020)  Antitumor activity and structure-activity relationship of heparanase inhibitors: Recent advances.,  193  [PMID:32222663] [10.1016/j.ejmech.2020.112221]

Source

Source(1):

• Scientific Literature