ID: ALA4278133

Max Phase: Preclinical

Molecular Formula: C36H29BrCl2NO5P

Molecular Weight: 657.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccc(-c2ccc(C(=O)C(Cl)Cl)cc2)cc1[N+](=O)[O-].[Br-]

Standard InChI:  InChI=1S/C36H29Cl2NO5P.BrH/c37-36(38)35(41)27-20-18-26(19-21-27)28-22-23-33(32(25-28)39(42)43)44-34(40)17-10-24-45(29-11-4-1-5-12-29,30-13-6-2-7-14-30)31-15-8-3-9-16-31;/h1-9,11-16,18-23,25,36H,10,17,24H2;1H/q+1;/p-1

Standard InChI Key:  KAPFMOUWANJLQT-UHFFFAOYSA-M

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

Properties

Molecular Weight: 657.51

Molecular Weight (Monoisotopic): 656.1155

AlogP: 7.93

#Rotatable Bonds: 12

Polar Surface Area: 86.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 8.86

CX LogD: 8.86

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.03

Np Likeness Score: -0.24

References

1. Xu B, Yu Z, Xiang S, Li Y, Zhang SL, He Y..  (2018)  Rational design of mitochondria-targeted pyruvate dehydrogenase kinase 1 inhibitors with improved selectivity and antiproliferative activity.,  155  [PMID:29890389] [10.1016/j.ejmech.2018.06.012]

Source

Source(1):

• Scientific Literature