ID: ALA5270283

Max Phase: Preclinical

Molecular Formula: C65H74N12O16

Molecular Weight: 1279.37

Representations

Canonical SMILES:  CCOC(c1ccc(COCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)nc(O)c4n3)cc2)C(=O)O)cc1OC)n1cnc(CCn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)c1

Standard InChI:  InChI=1S/C65H74N12O16/c1-3-93-63(76-37-44(71-40-76)20-23-77-57-47-9-5-6-10-48(47)58(80)55(57)46-8-4-7-11-49(46)62(77)83)50-17-12-41(34-52(50)86-2)38-92-39-54(79)68-22-25-88-27-29-90-31-33-91-32-30-89-28-26-87-24-21-67-53(78)19-18-51(64(84)85)73-60(81)42-13-15-43(16-14-42)69-35-45-36-70-59-56(72-45)61(82)75-65(66)74-59/h4-17,34,36-37,40,51,63,69H,3,18-33,35,38-39H2,1-2H3,(H,67,78)(H,68,79)(H,73,81)(H,84,85)(H3,66,70,74,75,82)/t51-,63?/m0/s1

Standard InChI Key:  FKTUDWWKEDZGGV-LDKBFXSCSA-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: 1279.37

Molecular Weight (Monoisotopic): 1278.5346

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

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QED Weighted:

Np Likeness Score:

References

1. Cushman M..  (2021)  Design and Synthesis of Indenoisoquinolines Targeting Topoisomerase I and Other Biological Macromolecules for Cancer Chemotherapy.,  64  (24.0): [PMID:34879200] [10.1021/acs.jmedchem.1c01491]

Source

Source(1):

• Scientific Literature