ID: ALA5208955

Max Phase: Preclinical

Molecular Formula: C45H49FN8O8

Molecular Weight: 848.93

Representations

Canonical SMILES:  O=C1CCC(N2C(=O)c3cccc(NC(=O)CNCCCCCCCCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)c3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C45H49FN8O8/c46-33-17-16-28(26-35-29-11-7-8-12-30(29)41(58)51-50-35)25-32(33)43(60)53-23-21-52(22-24-53)39(57)15-6-4-2-1-3-5-9-20-47-27-38(56)48-34-14-10-13-31-40(34)45(62)54(44(31)61)36-18-19-37(55)49-42(36)59/h7-8,10-14,16-17,25,36,47H,1-6,9,15,18-24,26-27H2,(H,48,56)(H,51,58)(H,49,55,59)

Standard InChI Key:  OANIAMLFYSYIJN-UHFFFAOYSA-N

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

Properties

Molecular Weight: 848.93

Molecular Weight (Monoisotopic): 848.3657

AlogP: 3.69

#Rotatable Bonds: 17

Polar Surface Area: 211.05

Molecular Species: BASE

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.95

CX Basic pKa: 8.63

CX LogP: 3.29

CX LogD: 2.22

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.09

Np Likeness Score: -1.08

References

1. Pu C, Wang S, Luo D, Liu Y, Ma X, Zhang H, Yu S, Lan S, Huang Q, Deng R, He X, Li R..  (2022)  Synthesis and biological evaluation of a tumor-selective degrader of PARP1.,  69  [PMID:35780655] [10.1016/j.bmc.2022.116908]

Source

Source(1):

• Scientific Literature