ID: ALA5196754

Max Phase: Preclinical

Molecular Formula: C42H47ClFN7O7

Molecular Weight: 816.33

Representations

Canonical SMILES:  O=C(CCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)NCCCCCNC(=O)COc1ccc2c(c1)CCCN2C(=O)CCl

Standard InChI:  InChI=1S/C42H47ClFN7O7/c43-26-40(55)51-18-6-7-29-25-30(11-13-36(29)51)58-27-38(53)46-17-5-1-4-16-45-37(52)14-15-39(54)49-19-21-50(22-20-49)42(57)33-23-28(10-12-34(33)44)24-35-31-8-2-3-9-32(31)41(56)48-47-35/h2-3,8-13,23,25H,1,4-7,14-22,24,26-27H2,(H,45,52)(H,46,53)(H,48,56)

Standard InChI Key:  KWDLXWVEWMIHIQ-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: 816.33

Molecular Weight (Monoisotopic): 815.3210

AlogP: 3.72

#Rotatable Bonds: 16

Polar Surface Area: 174.11

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.96

CX Basic pKa:

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: 4

Heavy Atoms: 58

QED Weighted: 0.11

Np Likeness Score: -1.42

References

1. Pu C, Tong Y, Liu Y, Lan S, Wang S, Yan G, Zhang H, Luo D, Ma X, Yu S, Huang Q, Deng R, Li R..  (2022)  Selective degradation of PARP2 by PROTACs via recruiting DCAF16 for triple-negative breast cancer.,  236  [PMID:35430559] [10.1016/j.ejmech.2022.114321]

Source

Source(1):

• Scientific Literature