ID: ALA4293270

Max Phase: Preclinical

Molecular Formula: C38H33BrCl2NO5P

Molecular Weight: 685.56

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C38H33Cl2NO5P.BrH/c39-38(40)37(43)29-22-20-28(21-23-29)30-24-25-35(34(27-30)41(44)45)46-36(42)19-11-4-12-26-47(31-13-5-1-6-14-31,32-15-7-2-8-16-32)33-17-9-3-10-18-33;/h1-3,5-10,13-18,20-25,27,38H,4,11-12,19,26H2;1H/q+1;/p-1

Standard InChI Key:  AYRJZOQHXVVWCQ-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: 685.56

Molecular Weight (Monoisotopic): 684.1468

AlogP: 8.71

#Rotatable Bonds: 14

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: 9.75

CX LogD: 9.75

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.02

Np Likeness Score: -0.21

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