ID: ALA5187547

Max Phase: Preclinical

Molecular Formula: C48H58ClFN8O12

Molecular Weight: 993.49

Representations

Canonical SMILES:  COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(=O)CCOCCOCCOCCOCCOCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1

Standard InChI:  InChI=1S/C48H58ClFN8O12/c1-64-41-30-39-36(45(53-31-52-39)54-33-4-6-38(50)37(49)28-33)29-42(41)70-16-2-11-56-12-14-57(15-13-56)44(60)9-17-65-19-21-67-23-25-69-26-24-68-22-20-66-18-10-51-32-3-5-34-35(27-32)48(63)58(47(34)62)40-7-8-43(59)55-46(40)61/h3-6,27-31,40,51H,2,7-26H2,1H3,(H,52,53,54)(H,55,59,61)

Standard InChI Key:  DJJBJKUHJYCNMD-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: 993.49

Molecular Weight (Monoisotopic): 992.3847

AlogP: 4.07

#Rotatable Bonds: 28

Polar Surface Area: 221.55

Molecular Species: NEUTRAL

HBA: 17

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 6.86

CX LogP: 2.24

CX LogD: 2.12

Aromatic Rings: 4

Heavy Atoms: 70

QED Weighted: 0.05

Np Likeness Score: -1.11

References

1. Yu X, Cheng M, Lu K, Shen Y, Zhong Y, Liu J, Xiong Y, Jin J..  (2022)  Exploring Degradation of Mutant and Wild-Type Epidermal Growth Factor Receptors Induced by Proteolysis-Targeting Chimeras.,  65  (12.0): [PMID:35675209] [10.1021/acs.jmedchem.2c00345]

Source

Source(1):

• Scientific Literature