2-(4-((2-(2-aminopyrimidin-5-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)piperazine-1-carbonyl)benzofuran-7-carboxamide

ID: ALA4871210

PubChem CID: 164619420

Max Phase: Preclinical

Molecular Formula: C29H29N9O4S

Molecular Weight: 599.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1cccc2cc(C(=O)N3CCN(Cc4cc5nc(-c6cnc(N)nc6)nc(N6CCOCC6)c5s4)CC3)oc12

Standard InChI:  InChI=1S/C29H29N9O4S/c30-25(39)20-3-1-2-17-12-22(42-23(17)20)28(40)38-6-4-36(5-7-38)16-19-13-21-24(43-19)27(37-8-10-41-11-9-37)35-26(34-21)18-14-32-29(31)33-15-18/h1-3,12-15H,4-11,16H2,(H2,30,39)(H2,31,32,33)

Standard InChI Key:  WARUZPFHLRLCHE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4871210

   ---

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: 599.68

Molecular Weight (Monoisotopic): 599.2063

AlogP: 2.37

#Rotatable Bonds: 6

Polar Surface Area: 169.83

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.05

CX LogP: 1.96

CX LogD: 1.94

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.29

Np Likeness Score: -1.53

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