SID457593

ID: ALA1987813

Chembl Id: CHEMBL1987813

Cas Number: 69286-22-2

PubChem CID: 331313

Max Phase: Preclinical

Molecular Formula: C14H12O7

Molecular Weight: 292.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C2=C(C(=O)c3c(O)ccc(O)c31)[C@@H](O)[C@@H](O)[C@@H](O)C2

Standard InChI:  InChI=1S/C14H12O7/c15-5-1-2-6(16)10-9(5)11(18)4-3-7(17)12(19)14(21)8(4)13(10)20/h1-2,7,12,14-17,19,21H,3H2/t7-,12-,14+/m0/s1

Standard InChI Key:  RXSZUVQJEAVKRW-ATMGAIRJSA-N

Alternative Forms

1. Parent:

   

   ALA1987813

   (5R,6S,7S)-5,6,7,9,10-pentahydroxy-5,6,7,8-tetrahydroanthracene-1,4-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: 292.24

Molecular Weight (Monoisotopic): 292.0583

AlogP: -0.74

#Rotatable Bonds: ┄

Polar Surface Area: 135.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.48

CX Basic pKa: ┄

CX LogP: 0.02

CX LogD: -0.01

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.40

Np Likeness Score: 1.88

References

1. PubChem BioAssay data set, 

2. Sridhar J, Sfondouris ME, Bratton MR, Nguyen TL, Townley I, Klein Stevens CL, Jones FE..  (2014)  Identification of quinones as HER2 inhibitors for the treatment of trastuzumab resistant breast cancer.,  24  (1): [PMID:24355130] [10.1016/j.bmcl.2013.11.064]

3. Schroeder RL, Goyal N, Bratton M, Townley I, Pham NA, Tram P, Stone T, Geathers J, Nguyen K, Sridhar J..  (2016)  Identification of quinones as novel PIM1 kinase inhibitors.,  26  (13): [PMID:27173800] [10.1016/j.bmcl.2016.04.079]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays