2-((1-(2-chloroacetyl)-1,2,3,4-tetrahydroquinolin-6-yl)oxy)-N-(2-(2-(4-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)piperazin-1-yl)acetamido)ethyl)acetamide

ID: ALA5206191

PubChem CID: 168296511

Max Phase: Preclinical

Molecular Formula: C37H39ClFN7O6

Molecular Weight: 732.21

Names and Identifiers

Canonical SMILES:  O=C(COc1ccc2c(c1)CCCN2C(=O)CCl)NCCNC(=O)CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1

Standard InChI:  InChI=1S/C37H39ClFN7O6/c38-21-35(49)46-13-3-4-25-20-26(8-10-32(25)46)52-23-34(48)41-12-11-40-33(47)22-44-14-16-45(17-15-44)37(51)29-18-24(7-9-30(29)39)19-31-27-5-1-2-6-28(27)36(50)43-42-31/h1-2,5-10,18,20H,3-4,11-17,19,21-23H2,(H,40,47)(H,41,48)(H,43,50)

Standard InChI Key:  DUCCZPPGAPUVBU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5206191

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 732.21

Molecular Weight (Monoisotopic): 731.2634

AlogP: 2.24

#Rotatable Bonds: 12

Polar Surface Area: 157.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.96

CX Basic pKa: 5.26

CX LogP: 1.51

CX LogD: 1.51

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.15

Np Likeness Score: -1.75

References

1. Pu C, Tong Y, Liu Y, Lan S, Wang S, Yan G, Zhang H, Luo D, Ma X, Yu S, Huang Q, Deng R, Li R..  (2022)  Selective degradation of PARP2 by PROTACs via recruiting DCAF16 for triple-negative breast cancer.,  236  [PMID:35430559] [10.1016/j.ejmech.2022.114321]

Source

Source(1):

• Scientific Literature