SID87342643

ID: ALA2006834

Chembl Id: CHEMBL2006834

PubChem CID: 44601831

Max Phase: Preclinical

Molecular Formula: C35H46N6O6

Molecular Weight: 646.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1

Standard InChI:  InChI=1S/C35H46N6O6/c1-5-35-27(33(44)39-15-17-40(18-16-39)34(45)29-8-6-19-47-29)20-23(21-30(42)36-12-7-13-38(2)3)32(43)41(35)14-11-25-26-22-24(46-4)9-10-28(26)37-31(25)35/h6,8-10,19,22-23,27,37H,5,7,11-18,20-21H2,1-4H3,(H,36,42)/t23?,27-,35+/m1/s1

Standard InChI Key:  KBHITNAOUFRUIY-IYXAGRJISA-N

Alternative Forms

1. Parent:

   

   ALA2006834

   2-[(1S,12bS)-12b-ethyl-1-[4-(furan-2-ylcarbonyl)piperazin-1-yl]carbonyl-9-methoxy-4-oxidanylidene-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]ethanamide

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: 646.79

Molecular Weight (Monoisotopic): 646.3479

AlogP: 2.84

#Rotatable Bonds: 10

Polar Surface Area: 131.43

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.30

CX LogP: 0.75

CX LogD: -1.15

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.32

Np Likeness Score: -0.59

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays