N-(2-Chloro-6-methylphenyl)-2-((6-(4-(5-(((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)-pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-5-oxopentanoyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)-thiazole-5-carboxamide

ID: ALA4566353

PubChem CID: 139474302

Max Phase: Preclinical

Molecular Formula: C47H56ClN11O6S2

Molecular Weight: 970.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)n1

Standard InChI:  InChI=1S/C47H56ClN11O6S2/c1-27-9-7-10-33(48)40(27)56-44(64)35-24-50-46(67-35)54-36-22-37(53-29(3)52-36)57-17-19-58(20-18-57)39(62)12-8-11-38(61)55-42(47(4,5)6)45(65)59-25-32(60)21-34(59)43(63)49-23-30-13-15-31(16-14-30)41-28(2)51-26-66-41/h7,9-10,13-16,22,24,26,32,34,42,60H,8,11-12,17-21,23,25H2,1-6H3,(H,49,63)(H,55,61)(H,56,64)(H,50,52,53,54)/t32-,34+,42-/m1/s1

Standard InChI Key:  GBRSKPWVXGJTRM-SYVXFDQESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4566353

   ---

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

Calculated Properties

Molecular Weight: 970.62

Molecular Weight (Monoisotopic): 969.3545

AlogP: 6.26

#Rotatable Bonds: 15

Polar Surface Area: 214.98

Molecular Species: BASE

HBA: 14

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.49

CX Basic pKa: 10.17

CX LogP: 5.17

CX LogD: 5.08

Aromatic Rings: 5

Heavy Atoms: 67

QED Weighted: 0.08

Np Likeness Score: -1.38

References

1. Zhao Q, Ren C, Liu L, Chen J, Shao Y, Sun N, Sun R, Kong Y, Ding X, Zhang X, Xu Y, Yang B, Yin Q, Yang X, Jiang B..  (2019)  Discovery of SIAIS178 as an Effective BCR-ABL Degrader by Recruiting Von Hippel-Lindau (VHL) E3 Ubiquitin Ligase.,  62  (20): [PMID:31539241] [10.1021/acs.jmedchem.9b01264]

Source

Source(1):

• Scientific Literature