ID: ALA4751824

Max Phase: Preclinical

Molecular Formula: C43H38N10O6

Molecular Weight: 790.84

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)c1ccc(-c2c3nc(c4ccc([nH]4)c(-c4ccc(N(C)C)cc4[N+](=O)[O-])c4ccc([nH]4)c(-c4ccc(N(C)C)cc4[N+](=O)[O-])c4ccc2[nH]4)C=C3)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C43H38N10O6/c1-48(2)24-7-10-27(38(21-24)51(54)55)41-32-15-13-30(44-32)31-14-16-33(45-31)42(28-11-8-25(49(3)4)22-39(28)52(56)57)35-18-20-37(47-35)43(36-19-17-34(41)46-36)29-12-9-26(50(5)6)23-40(29)53(58)59/h7-23,44,46-47H,1-6H3/b31-30-,41-32-,41-34-,42-33-,42-35-,43-36-,43-37-

Standard InChI Key:  IIPGRXDTEPMXMI-APYCGDATSA-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: 790.84

Molecular Weight (Monoisotopic): 790.2976

AlogP: 9.62

#Rotatable Bonds: 9

Polar Surface Area: 199.40

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.32

CX Basic pKa: 4.18

CX LogP: 9.30

CX LogD: 9.30

Aromatic Rings: 7

Heavy Atoms: 59

QED Weighted: 0.09

Np Likeness Score: -0.25

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