4-(3-(4-((2-(6-amino-4-(trifluoromethyl)pyridin-3-yl)-7-methyl-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)piperazine-1-carbonyl)-4-fluorobenzyl)phthalazin-1(2H)-one

ID: ALA4875356

PubChem CID: 164625934

Max Phase: Preclinical

Molecular Formula: C38H35F4N9O3S

Molecular Weight: 773.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nc12

Standard InChI:  InChI=1S/C38H35F4N9O3S/c1-21-30(55-33-32(21)45-34(46-35(33)50-12-14-54-15-13-50)26-19-44-31(43)18-27(26)38(40,41)42)20-49-8-10-51(11-9-49)37(53)25-16-22(6-7-28(25)39)17-29-23-4-2-3-5-24(23)36(52)48-47-29/h2-7,16,18-19H,8-15,17,20H2,1H3,(H2,43,44)(H,48,52)

Standard InChI Key:  IEZRNQOKFRKCBG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4875356

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 773.82

Molecular Weight (Monoisotopic): 773.2520

AlogP: 5.42

#Rotatable Bonds: 7

Polar Surface Area: 146.46

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.96

CX Basic pKa: 6.78

CX LogP: 6.00

CX LogD: 5.93

Aromatic Rings: 6

Heavy Atoms: 55

QED Weighted: 0.20

Np Likeness Score: -1.44

References

1. Wu Z, Bai Y, Jin J, Jiang T, Shen H, Ju Q, Zhu Q, Xu Y..  (2021)  Discovery of novel and potent PARP/PI3K dual inhibitors for the treatment of cancer.,  217  [PMID:33740547] [10.1016/j.ejmech.2021.113357]

Source

Source(1):

• Scientific Literature