9-(N,N-dimethylamino)methyl-10-hydroxy-luotonin A

ID: ALA240935

Chembl Id: CHEMBL240935

PubChem CID: 136124357

Max Phase: Preclinical

Molecular Formula: C21H18N4O2

Molecular Weight: 358.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1c(O)ccc2nc3c(cc12)Cn1c-3nc2ccccc2c1=O

Standard InChI:  InChI=1S/C21H18N4O2/c1-24(2)11-15-14-9-12-10-25-20(19(12)22-17(14)7-8-18(15)26)23-16-6-4-3-5-13(16)21(25)27/h3-9,26H,10-11H2,1-2H3

Standard InChI Key:  DQVHHZZJRLKIQC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA240935

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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: 358.40

Molecular Weight (Monoisotopic): 358.1430

AlogP: 2.74

#Rotatable Bonds: 2

Polar Surface Area: 71.25

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.95

CX Basic pKa: 9.73

CX LogP: 1.59

CX LogD: 1.03

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -0.19

References

1. Nacro K, Zha CC, Guzzo PR, Jason Herr R, Peace D, Friedrich TD..  (2007)  Synthesis and topoisomerase poisoning activity of A-ring and E-ring substituted luotonin A derivatives.,  15  (12): [PMID:17418582] [10.1016/j.bmc.2007.03.067]

Source

Source(1):

• Scientific Literature