iso-Amonafidazene

ID: ALA4871205

Chembl Id: CHEMBL4871205

PubChem CID: 164619415

Max Phase: Preclinical

Molecular Formula: C27H28N6O6

Molecular Weight: 532.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)N(C)/N=N/c1ccc(COC(=O)Nc2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)cc1

Standard InChI:  InChI=1S/C27H28N6O6/c1-31(2)14-15-33-24(34)20-7-5-6-19-22(13-12-21(23(19)20)25(33)35)28-26(36)39-16-17-8-10-18(11-9-17)29-30-32(3)27(37)38-4/h5-13H,14-16H2,1-4H3,(H,28,36)/b30-29+

Standard InChI Key:  ADBGAYOGSASRBL-QVIHXGFCSA-N

Alternative Forms

1. Parent:

   

   ALA4871205

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 532.56

Molecular Weight (Monoisotopic): 532.2070

AlogP: 4.44

#Rotatable Bonds: 8

Polar Surface Area: 133.21

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.43

CX Basic pKa: 8.52

CX LogP: 4.28

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: -1.02

References

1. Walunj D, Thankarajan E, Prasad C, Tuchinsky H, Baldan S, Sherman MY, Patsenker L, Gellerman G..  (2021)  Targeted methylation facilitates DNA double strand breaks and enhances cancer suppression: A DNA intercalating/methylating dual-action chimera Amonafidazene.,  225  [PMID:34507011] [10.1016/j.ejmech.2021.113811]

Source

Source(1):

• Scientific Literature