SID49646855

ID: ALA1428675

Chembl Id: CHEMBL1428675

PubChem CID: 16399132

Max Phase: Preclinical

Molecular Formula: C23H22N4O5

Molecular Weight: 434.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3cccc([N+](=O)[O-])c3)N2C(=O)CN1CCCO

Standard InChI:  InChI=1S/C23H22N4O5/c28-10-4-9-25-13-20(29)26-19(23(25)30)12-17-16-7-1-2-8-18(16)24-21(17)22(26)14-5-3-6-15(11-14)27(31)32/h1-3,5-8,11,19,22,24,28H,4,9-10,12-13H2/t19-,22?/m0/s1

Standard InChI Key:  KFHUICCRGOQGNG-YDNXMHBPSA-N

Alternative Forms

1. Parent:

   

   ALA1428675

   (12aS)-2-(3-hydroxypropyl)-6-(3-nitrophenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]-carboline-1,4-quinone

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

Calculated Properties

Molecular Weight: 434.45

Molecular Weight (Monoisotopic): 434.1590

AlogP: 2.14

#Rotatable Bonds: 5

Polar Surface Area: 119.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.33

CX LogD: 1.33

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -0.71

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays