ID: ALA5207315

Max Phase: Preclinical

Molecular Formula: C46H55ClFN9O7

Molecular Weight: 900.45

Representations

Canonical SMILES:  COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(CCC(=O)NCCCCCCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1

Standard InChI:  InChI=1S/C46H55ClFN9O7/c1-63-39-28-37-34(43(52-29-51-37)53-31-10-12-36(48)35(47)26-31)27-40(39)64-24-8-18-55-20-22-56(23-21-55)19-15-41(58)50-17-7-5-3-2-4-6-16-49-30-9-11-32-33(25-30)46(62)57(45(32)61)38-13-14-42(59)54-44(38)60/h9-12,25-29,38,49H,2-8,13-24H2,1H3,(H,50,58)(H,51,52,53)(H,54,59,60)

Standard InChI Key:  UCLWPMAGPRUQED-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: 900.45

Molecular Weight (Monoisotopic): 899.3897

AlogP: 5.92

#Rotatable Bonds: 22

Polar Surface Area: 187.43

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 8.06

CX LogP: 4.62

CX LogD: 3.87

Aromatic Rings: 4

Heavy Atoms: 64

QED Weighted: 0.05

Np Likeness Score: -1.07

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