2-(4-(((7-(cyclopentylamino)-5-fluoro-3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)methyl)thio)piperidin-1-yl)-N-(6-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)hexyl)acetamide

ID: ALA5176622

PubChem CID: 168274967

Max Phase: Preclinical

Molecular Formula: C41H51FN8O6S

Molecular Weight: 802.97

Names and Identifiers

Canonical SMILES:  Cn1c(CSC2CCN(CC(=O)NCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)nc2cc(NC3CCCC3)cc(F)c2c1=O

Standard InChI:  InChI=1S/C41H51FN8O6S/c1-48-33(46-31-22-26(45-25-9-4-5-10-25)21-29(42)37(31)40(48)55)24-57-27-15-19-49(20-16-27)23-35(52)44-18-7-3-2-6-17-43-30-12-8-11-28-36(30)41(56)50(39(28)54)32-13-14-34(51)47-38(32)53/h8,11-12,21-22,25,27,32,43,45H,2-7,9-10,13-20,23-24H2,1H3,(H,44,52)(H,47,51,53)

Standard InChI Key:  RRSGNBJNSWBDLB-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5176622

   ---

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: 802.97

Molecular Weight (Monoisotopic): 802.3636

AlogP: 4.31

#Rotatable Bonds: 16

Polar Surface Area: 174.84

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 7.56

CX LogP: 2.73

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 57

QED Weighted: 0.12

Np Likeness Score: -1.17

References

1. Nizi MG, Maksimainen MM, Lehtiö L, Tabarrini O..  (2022)  Medicinal Chemistry Perspective on Targeting Mono-ADP-Ribosylating PARPs with Small Molecules.,  65  (11.0): [PMID:35608571] [10.1021/acs.jmedchem.2c00281]

Source

Source(1):

• Scientific Literature