SID92763380

ID: ALA1700268

Chembl Id: CHEMBL1700268

PubChem CID: 429643

Max Phase: Preclinical

Molecular Formula: C29H33NO11

Molecular Weight: 571.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N(C)C)C(O)C(C)O1

Standard InChI:  InChI=1S/C29H33NO11/c1-12-24(33)15(30(2)3)8-19(40-12)41-17-10-29(38,18(32)11-31)9-14-21(17)28(37)23-22(26(14)35)25(34)13-6-5-7-16(39-4)20(13)27(23)36/h5-7,12,15,17,19,24,31,33,35,37-38H,8-11H2,1-4H3

Standard InChI Key:  DJEFXYVVRUAFEB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1700268

   7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

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: 571.58

Molecular Weight (Monoisotopic): 571.2054

AlogP: 0.60

#Rotatable Bonds: 6

Polar Surface Area: 183.29

Molecular Species: NEUTRAL

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.02

CX Basic pKa: 7.52

CX LogP: 1.87

CX LogD: 1.77

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.26

Np Likeness Score: 1.64

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays