Zorubicin

ID: ALA1697854

Cas Number: 54083-22-6

PubChem CID: 9595290

Max Phase: Phase

Molecular Formula: C34H35N3O10

Molecular Weight: 645.67

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Synonyms: RP 22,050 | RP-22050 | ZORUBICIN|Rubidazone|54083-22-6|N-[(E)-1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-Amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzamide|RP-22050|RP 22,050|SCHEMBL8231|SCHEMBL8232|CHEMBL1697854|CHEBI:135863|HY-106556|CS-0026047

Synonyms from Alternative Forms(5): Rubidazone | Zorubicin hcl | Zorubicin hydrochloride | NSC-164011 | RP 22,050 HYDROCHLORIDE

Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1

Standard InChI: InChI=1S/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43)/b36-16+/t15-,20-,22-,23-,28+,34-/m0/s1

Standard InChI Key: FBTUMDXHSRTGRV-ALTNURHMSA-N

Molfile:

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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: Yes	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 645.67	Molecular Weight (Monoisotopic): 645.2322	AlogP: 2.25	#Rotatable Bonds: 6
Polar Surface Area: 210.23	Molecular Species: BASE	HBA: 12	HBD: 6
#RO5 Violations: 3	HBA (Lipinski): 13	HBD (Lipinski): 7	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 8.20	CX Basic pKa: 9.37	CX LogP: 2.67	CX LogD: 2.02
Aromatic Rings: 3	Heavy Atoms: 47	QED Weighted: 0.10	Np Likeness Score: 1.00

References

1. Kruhlak NL, Choi SS, Contrera JF, Weaver JL, Willard JM, Hastings KL, Sancilio LF.. (2008) Development of a phospholipidosis database and predictive quantitative structure-activity relationship (QSAR) models., 18 (2): [PMID:20020916] [10.1080/15376510701857262]
2. Biour M, Ben Salem C, Chazouillères O, Grangé JD, Serfaty L, Poupon R.. (2004) [Drug-induced liver injury; fourteenth updated edition of the bibliographic database of liver injuries and related drugs]., 28 (8-9): [PMID:15646539] [10.1016/s0399-8320(04)95062-2]
3. WHO Anatomical Therapeutic Chemical Classification,

Zorubicin

Names and Identifiers

Alternative Forms

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source