ID: ALA5072342

Max Phase: Preclinical

Molecular Formula: C39H38ClFN10O8

Molecular Weight: 829.25

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCC(=O)NCc1cn(CCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1

Standard InChI:  InChI=1S/C39H38ClFN10O8/c1-57-31-18-29-25(36(45-21-44-29)46-22-7-8-27(41)26(40)16-22)17-32(31)59-13-3-6-33(52)43-19-23-20-50(49-48-23)12-15-58-14-11-42-28-5-2-4-24-35(28)39(56)51(38(24)55)30-9-10-34(53)47-37(30)54/h2,4-5,7-8,16-18,20-21,30,42H,3,6,9-15,19H2,1H3,(H,43,52)(H,44,45,46)(H,47,53,54)

Standard InChI Key:  UFVGPTNROYKBSP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 829.25

Molecular Weight (Monoisotopic): 828.2547

AlogP: 3.77

#Rotatable Bonds: 18

Polar Surface Area: 220.89

Molecular Species: NEUTRAL

HBA: 15

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.58

CX Basic pKa: 5.04

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 5

Heavy Atoms: 59

QED Weighted: 0.07

Np Likeness Score: -1.45

References

1. Zheng M, Huo J, Gu X, Wang Y, Wu C, Zhang Q, Wang W, Liu Y, Liu Y, Zhou X, Chen L, Zhou Y, Li H..  (2021)  Rational Design and Synthesis of Novel Dual PROTACs for Simultaneous Degradation of EGFR and PARP.,  64  (11.0): [PMID:34038131] [10.1021/acs.jmedchem.1c00649]

Source

Source(1):

• Scientific Literature