ID: ALA4648890

Max Phase: Preclinical

Molecular Formula: C41H39ClF2N12O7

Molecular Weight: 885.29

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CCC(N2C(=O)c3cccc(NCCn4cc(CCCC(=O)N[C@@H]5CCN(c6ncc(C(=O)Nc7ccc(OC(F)(F)Cl)cc7)cc6-c6cc[nH]n6)C5)nn4)c3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C41H39ClF2N12O7/c42-41(43,44)63-27-9-7-24(8-10-27)49-37(59)23-19-29(30-13-15-47-52-30)36(46-20-23)54-17-14-25(21-54)48-33(57)6-1-3-26-22-55(53-51-26)18-16-45-31-5-2-4-28-35(31)40(62)56(39(28)61)32-11-12-34(58)50-38(32)60/h2,4-5,7-10,13,15,19-20,22,25,32,45H,1,3,6,11-12,14,16-18,21H2,(H,47,52)(H,48,57)(H,49,59)(H,50,58,60)/t25-,32?/m1/s1

Standard InChI Key:  KHHQVHBDTLVQLY-LYYPKXFYSA-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: 885.29

Molecular Weight (Monoisotopic): 884.2721

AlogP: 3.71

#Rotatable Bonds: 16

Polar Surface Area: 238.53

Molecular Species: NEUTRAL

HBA: 14

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 4.98

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 5

Heavy Atoms: 63

QED Weighted: 0.07

Np Likeness Score: -1.61

References

1. Yang Y, Gao H, Sun X, Sun Y, Qiu Y, Weng Q, Rao Y..  (2020)  Global PROTAC Toolbox for Degrading BCR-ABL Overcomes Drug-Resistant Mutants and Adverse Effects.,  63  (15): [PMID:32657579] [10.1021/acs.jmedchem.0c00967]

Source

Source(1):

• Scientific Literature