ID: ALA4634108

Max Phase: Preclinical

Molecular Formula: C20H16N8O5

Molecular Weight: 448.40

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc(Nc2nc3nonc3nc2N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1C

Standard InChI:  InChI=1S/C20H16N8O5/c1-10-4-3-5-13(11(10)2)22-17-18(24-20-19(23-17)26-33-27-20)25-21-8-12-6-15-16(32-9-31-15)7-14(12)28(29)30/h3-8H,9H2,1-2H3,(H,22,23,26)(H,24,25,27)/b21-8+

Standard InChI Key:  SIQYQZQPYXLAEG-ODCIPOBUSA-N

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

Properties

Molecular Weight: 448.40

Molecular Weight (Monoisotopic): 448.1244

AlogP: 3.46

#Rotatable Bonds: 6

Polar Surface Area: 162.72

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.50

CX Basic pKa: 2.79

CX LogP: 4.58

CX LogD: 4.58

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: -1.57

References

1. Peery R, Kyei-Baffour K, Dong Z, Liu J, de Andrade Horn P, Dai M, Liu JY, Zhang JT..  (2020)  Synthesis and Identification of a Novel Lead Targeting Survivin Dimerization for Proteasome-Dependent Degradation.,  63  (13): [PMID:32421328] [10.1021/acs.jmedchem.0c00475]

Source

Source(1):

• Scientific Literature