ID: ALA5285906

Max Phase: Preclinical

Molecular Formula: C32H28N4O6

Molecular Weight: 564.60

Representations

Canonical SMILES:  O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CCC[C@]12[C@H]1CCCN1[C@]1(C(=O)Nc3ccccc31)[C@H]2c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C32H28N4O6/c37-29-22(17-20-7-3-10-23(18-20)35(39)40)9-5-15-31(29)27-14-6-16-34(27)32(25-12-1-2-13-26(25)33-30(32)38)28(31)21-8-4-11-24(19-21)36(41)42/h1-4,7-8,10-13,17-19,27-28H,5-6,9,14-16H2,(H,33,38)/b22-17+/t27-,28+,31-,32+/m1/s1

Standard InChI Key:  WBUSFLYPIGGNKZ-ZYRADZEWSA-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: 564.60

Molecular Weight (Monoisotopic): 564.2009

AlogP: 5.74

#Rotatable Bonds: 4

Polar Surface Area: 135.69

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.51

CX Basic pKa: 7.85

CX LogP: 6.39

CX LogD: 5.81

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.24

Np Likeness Score: -0.01

References

1. Brandão P, Marques C, Burke AJ, Pineiro M..  (2021)  The application of isatin-based multicomponent-reactions in the quest for new bioactive and druglike molecules.,  211  [PMID:33421712] [10.1016/j.ejmech.2020.113102]

Source

Source(1):

• Scientific Literature