ID: ALA4743320

Max Phase: Preclinical

Molecular Formula: C37H17F6N7O6

Molecular Weight: 769.57

Molecule Type: Unknown

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(F)c(-c2c3nc(c4ccc([nH]4)c(-c4c(F)ccc([N+](=O)[O-])c4F)c4ccc([nH]4)c(-c4c(F)ccc([N+](=O)[O-])c4F)c4ccc2[nH]4)C=C3)c1F

Standard InChI:  InChI=1S/C37H17F6N7O6/c38-15-1-12-26(48(51)52)35(41)29(15)32-20-6-4-18(44-20)19-5-7-21(45-19)33(30-16(39)2-13-27(36(30)42)49(53)54)23-9-11-25(47-23)34(24-10-8-22(32)46-24)31-17(40)3-14-28(37(31)43)50(55)56/h1-14,44,46-47H/b19-18-,32-20+,32-22+,33-21+,33-23+,34-24+,34-25+

Standard InChI Key:  QZZWLFHPUVMAID-PAEFPORSSA-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: 769.57

Molecular Weight (Monoisotopic): 769.1145

AlogP: 10.26

#Rotatable Bonds: 6

Polar Surface Area: 189.68

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.44

CX Basic pKa: 4.17

CX LogP: 9.83

CX LogD: 9.83

Aromatic Rings: 7

Heavy Atoms: 56

QED Weighted: 0.09

Np Likeness Score: -0.32

References

1. Bucher, Leo, Kappler-Gratias, Sandrine, Desbois, Nicolas, Bystricky, Kerstin, Gallardo, Franck, Gros, Claude P..  (2020)  A3- and A2B-nitrocorroles: synthesis and antiviral activity evaluation against human cytomegalovirus infection,  11  (7): [PMID:33479674] [10.1039/d0md00034e]

Source

Source(1):

• Scientific Literature