(1'R,2'S)-2-(2,6-Dichlorostyryl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4H-chromen-4-one

ID: ALA4079206

Chembl Id: CHEMBL4079206

PubChem CID: 137628639

Max Phase: Preclinical

Molecular Formula: C23H21Cl2NO5

Molecular Weight: 462.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1

Standard InChI:  InChI=1S/C23H21Cl2NO5/c1-26-8-7-14(20(30)11-26)21-18(28)10-19(29)22-17(27)9-12(31-23(21)22)5-6-13-15(24)3-2-4-16(13)25/h2-6,9-10,14,20,28-30H,7-8,11H2,1H3/b6-5+/t14-,20+/m0/s1

Standard InChI Key:  NFTJDXGFOUFNKG-UGBNQVSOSA-N

Alternative Forms

1. Parent:

   

   ALA4079206

   ---

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: 462.33

Molecular Weight (Monoisotopic): 461.0797

AlogP: 4.46

#Rotatable Bonds: 3

Polar Surface Area: 94.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.67

CX Basic pKa: 7.31

CX LogP: 3.92

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: 0.79

References

1. Bharate SB, Kumar V, Jain SK, Mintoo MJ, Guru SK, Nuthakki VK, Sharma M, Bharate SS, Gandhi SG, Mondhe DM, Bhushan S, Vishwakarma RA..  (2018)  Discovery and Preclinical Development of IIIM-290, an Orally Active Potent Cyclin-Dependent Kinase Inhibitor.,  61  (4): [PMID:29370702] [10.1021/acs.jmedchem.7b01765]

2. Zhao L, Yuan X, Wang J, Feng Y, Ji F, Li Z, Bian J..  (2019)  A review on flavones targeting serine/threonine protein kinases for potential anticancer drugs.,  27  (5): [PMID:30733087] [10.1016/j.bmc.2019.01.027]

Source

Source(1):

• Scientific Literature