NA

ID: ALA4176215

PubChem CID: 145974315

Max Phase: Preclinical

Molecular Formula: C37H52N4O6

Molecular Weight: 648.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCN(C(=O)CCCC(=O)N(CCC)[C@H]1CC2=CC(=O)O[C@@]23C[C@@H]1N1CCCC[C@@H]13)[C@@H]1CC2=CC(=O)O[C@@]23C[C@@H]1N1CCCC[C@@H]13

Standard InChI:  InChI=1S/C37H52N4O6/c1-3-14-40(26-18-24-20-34(44)46-36(24)22-28(26)38-16-7-5-10-30(36)38)32(42)12-9-13-33(43)41(15-4-2)27-19-25-21-35(45)47-37(25)23-29(27)39-17-8-6-11-31(37)39/h20-21,26-31H,3-19,22-23H2,1-2H3/t26-,27+,28-,29-,30+,31+,36-,37-/m0/s1

Standard InChI Key:  VGRZDGOKYUUYET-FVIKRGMNSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4176215

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 648.84

Molecular Weight (Monoisotopic): 648.3887

AlogP: 3.88

#Rotatable Bonds: 10

Polar Surface Area: 99.70

Molecular Species: BASE

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.66

CX LogP: 3.20

CX LogD: -0.71

Aromatic Rings: ┄

Heavy Atoms: 47

QED Weighted: 0.33

Np Likeness Score: 0.57

References

1. Hou W, Lin H, Wang ZY, Banwell MG, Zeng T, Sun PH, Lin J, Chen WM..  (2017)  Novel bivalent securinine mimetics as topoisomerase I inhibitors.,  8  (2): [PMID:30108747] [10.1039/C6MD00563B]

Source

Source(1):

• Scientific Literature