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

ID: ALA5208627

PubChem CID: 168296117

Max Phase: Preclinical

Molecular Formula: C39H41ClFN7O7

Molecular Weight: 774.25

Names and Identifiers

Canonical SMILES:  O=C(CCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)NCCNC(=O)COc1ccc2c(c1)CCCN2C(=O)CCl

Standard InChI:  InChI=1S/C39H41ClFN7O7/c40-23-37(52)48-15-3-4-26-22-27(8-10-33(26)48)55-24-35(50)43-14-13-42-34(49)11-12-36(51)46-16-18-47(19-17-46)39(54)30-20-25(7-9-31(30)41)21-32-28-5-1-2-6-29(28)38(53)45-44-32/h1-2,5-10,20,22H,3-4,11-19,21,23-24H2,(H,42,49)(H,43,50)(H,45,53)

Standard InChI Key:  GWANUJGIGWVVMO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5208627

   ---

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: 774.25

Molecular Weight (Monoisotopic): 773.2740

AlogP: 2.55

#Rotatable Bonds: 13

Polar Surface Area: 174.11

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.96

CX Basic pKa: ┄

CX LogP: 1.09

CX LogD: 1.09

Aromatic Rings: 4

Heavy Atoms: 55

QED Weighted: 0.14

Np Likeness Score: -1.51

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