ID: ALA4747034

Max Phase: Preclinical

Molecular Formula: C51H65ClN10O12S

Molecular Weight: 1077.66

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCCCOCCOCCOCCOCCOCCOCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1

Standard InChI:  InChI=1S/C51H65ClN10O12S/c1-34-9-7-11-37(52)46(34)59-48(66)40-32-53-51(75-40)57-41-31-42(55-35(2)54-41)61-18-16-60(17-19-61)15-5-3-4-6-20-69-21-22-70-23-24-71-25-26-72-27-28-73-29-30-74-33-44(64)56-38-12-8-10-36-45(38)50(68)62(49(36)67)39-13-14-43(63)58-47(39)65/h7-12,31-32,39H,3-6,13-30,33H2,1-2H3,(H,56,64)(H,59,66)(H,58,63,65)(H,53,54,55,57)

Standard InChI Key:  FGTNRYWAENEKJL-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: 1077.66

Molecular Weight (Monoisotopic): 1076.4193

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Kargbo RB..  (2020)  Breakthrough in Degradation of BCR-ABL Fusion Protein for the Treatment of Cancer.,  11  (12.0): [PMID:33335652] [10.1021/acsmedchemlett.0c00587]

Source

Source(1):

• Scientific Literature