ID: ALA3212648

Max Phase: Preclinical

Molecular Formula: C31H39N5O5

Molecular Weight: 561.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C\c2cccc([N+](=O)[O-])c2)CC1

Standard InChI:  InChI=1S/C31H39N5O5/c1-20(33-30(38)31-16-22-11-23(17-31)13-24(12-22)18-31)29(37)34-32-19-26-6-5-25(28(26)35-7-9-41-10-8-35)14-21-3-2-4-27(15-21)36(39)40/h2-4,14-15,19-20,22-24H,5-13,16-18H2,1H3,(H,33,38)(H,34,37)/b25-14-,32-19+

Standard InChI Key:  DPFMDQHSXXGXIS-CSERKMJGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 561.68

Molecular Weight (Monoisotopic): 561.2951

AlogP: 4.18

#Rotatable Bonds: 8

Polar Surface Area: 126.17

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.63

CX Basic pKa: 4.69

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.28

Np Likeness Score: -1.21

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays