ID: ALA3774617

Max Phase: Preclinical

Molecular Formula: C41H34Cl2N6O4

Molecular Weight: 745.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(OCc2ccccn2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(/C=C/c5ccncc5)nc4)c3Cl)c2n1

Standard InChI:  InChI=1S/C41H34Cl2N6O4/c1-27-22-37(52-25-31-6-3-4-19-45-31)32-7-5-8-36(41(32)48-27)53-26-33-34(42)14-15-35(40(33)43)49(2)39(51)24-47-38(50)16-11-29-10-13-30(46-23-29)12-9-28-17-20-44-21-18-28/h3-23H,24-26H2,1-2H3,(H,47,50)/b12-9+,16-11+

Standard InChI Key:  RUKKAZMVBFPUDU-WBJPGKSWSA-N

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: 745.67

Molecular Weight (Monoisotopic): 744.2019

AlogP: 8.16

#Rotatable Bonds: 13

Polar Surface Area: 119.43

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.88

CX Basic pKa: 5.23

CX LogP: 5.96

CX LogD: 5.96

Aromatic Rings: 6

Heavy Atoms: 53

QED Weighted: 0.12

Np Likeness Score: -1.21

References

1. Dosa PI, Amin EA..  (2016)  Tactical Approaches to Interconverting GPCR Agonists and Antagonists.,  59  (3): [PMID:26390077] [10.1021/acs.jmedchem.5b00982]

2. Rassias G,Leonardi S,Rigopoulou D,Vachlioti E,Afratis K,Piperigkou Z,Koutsakis C,Karamanos NK,Gavras H,Papaioannou D.  (2021)  Potent antiproliferative activity of bradykinin B2 receptor selective agonist FR-190997 and analogue structures thereof: A paradox resolved?,  210  [PMID:33139111] [10.1016/j.ejmech.2020.112948]

Source

Source(1):

• Scientific Literature