ID: ALA5182618

Max Phase: Preclinical

Molecular Formula: C51H62ClN11O7S2

Molecular Weight: 1040.71

Representations

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCCOCC(=O)N3CCN(c4cc(Nc5ncc(C(=O)Nc6c(C)cccc6Cl)s5)nc(C)n4)CC3)c2)cs1)C1CCCCC1

Standard InChI:  InChI=1S/C51H62ClN11O7S2/c1-31-12-8-17-37(52)44(31)59-48(67)40-28-54-51(72-40)58-41-27-42(56-33(3)55-41)61-20-22-62(23-21-61)43(64)29-69-24-11-25-70-36-16-9-15-35(26-36)46(65)38-30-71-49(57-38)39-18-10-19-63(39)50(68)45(34-13-6-5-7-14-34)60-47(66)32(2)53-4/h8-9,12,15-17,26-28,30,32,34,39,45,53H,5-7,10-11,13-14,18-25,29H2,1-4H3,(H,59,67)(H,60,66)(H,54,55,56,58)/t32-,39-,45-/m0/s1

Standard InChI Key:  MGXPIMSXZFISNU-BYASVTKKSA-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: 1040.71

Molecular Weight (Monoisotopic): 1039.3964

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. Pan YL, Zeng SX, Hao RR, Liang MH, Shen ZR, Huang WH..  (2022)  The progress of small-molecules and degraders against BCR-ABL for the treatment of CML.,  238  [PMID:35551036] [10.1016/j.ejmech.2022.114442]

Source

Source(1):

• Scientific Literature