ID: ALA5196320

Max Phase: Preclinical

Molecular Formula: C22H26N12O2

Molecular Weight: 490.53

Representations

Canonical SMILES:  N=C(N)Nc1ccc(Oc2cccc(Oc3ccc(NC(=N)N)cc3NC(=N)N)c2)c(NC(=N)N)c1

Standard InChI:  InChI=1S/C22H26N12O2/c23-19(24)31-11-4-6-17(15(8-11)33-21(27)28)35-13-2-1-3-14(10-13)36-18-7-5-12(32-20(25)26)9-16(18)34-22(29)30/h1-10H,(H4,23,24,31)(H4,25,26,32)(H4,27,28,33)(H4,29,30,34)

Standard InChI Key:  CYAWIQJMJIZONJ-UHFFFAOYSA-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: 490.53

Molecular Weight (Monoisotopic): 490.2302

AlogP: 2.49

#Rotatable Bonds: 8

Polar Surface Area: 266.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 12

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.38

CX LogP: 0.87

CX LogD: 0.49

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.16

Np Likeness Score: -0.47

References

1. Osman EEA, Rehemtulla A, Neamati N..  (2022)  Why All the Fury over Furin?,  65  (4.0): [PMID:34340303] [10.1021/acs.jmedchem.1c00518]

Source

Source(1):

• Scientific Literature