(2S,4R)-1-((S)-2-(12-(4-(2-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)piperazin-1-yl)-12-oxododecanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA4787434

Chembl Id: CHEMBL4787434

PubChem CID: 162667366

Max Phase: Preclinical

Molecular Formula: C54H67FN8O7S

Molecular Weight: 991.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C54H67FN8O7S/c1-35-48(71-34-57-35)38-22-19-36(20-23-38)32-56-51(68)45-31-39(64)33-63(45)53(70)49(54(2,3)4)58-46(65)17-11-9-7-5-6-8-10-12-18-47(66)61-25-27-62(28-26-61)52(69)42-29-37(21-24-43(42)55)30-44-40-15-13-14-16-41(40)50(67)60-59-44/h13-16,19-24,29,34,39,45,49,64H,5-12,17-18,25-28,30-33H2,1-4H3,(H,56,68)(H,58,65)(H,60,67)/t39-,45+,49-/m1/s1

Standard InChI Key:  KMYNQEXDNUVOBZ-QZUXPVMFSA-N

Alternative Forms

1. Parent:

   

   ALA4787434

   ---

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: 991.24

Molecular Weight (Monoisotopic): 990.4837

AlogP: 7.08

#Rotatable Bonds: 20

Polar Surface Area: 198.00

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.96

CX Basic pKa: 2.65

CX LogP: 5.46

CX LogD: 5.46

Aromatic Rings: 5

Heavy Atoms: 71

QED Weighted: 0.06

Np Likeness Score: -0.87

References

1. Cao C,Yang J,Chen Y,Zhou P,Wang Y,Du W,Zhao L,Chen Y.  (2020)  Discovery of SK-575 as a Highly Potent and Efficacious Proteolysis-Targeting Chimera Degrader of PARP1 for Treating Cancers.,  63  (19): [PMID:32924477] [10.1021/acs.jmedchem.0c00821]

Source

Source(1):

• Scientific Literature