(2S,4R)-1-((S)-2-(2-(2-((4-((4-(chlorodifluoromethoxy)phenyl)carbamoyl)-2-(1H-pyrazol-3-yl)phenyl)amino)ethoxy)acetamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA5196253

PubChem CID: 168288083

Max Phase: Preclinical

Molecular Formula: C43H47ClF2N8O7S

Molecular Weight: 893.41

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCNc2ccc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cc[nH]n2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C43H47ClF2N8O7S/c1-25-37(62-24-49-25)27-7-5-26(6-8-27)21-48-40(58)35-20-30(55)22-54(35)41(59)38(42(2,3)4)52-36(56)23-60-18-17-47-33-14-9-28(19-32(33)34-15-16-50-53-34)39(57)51-29-10-12-31(13-11-29)61-43(44,45)46/h5-16,19,24,30,35,38,47,55H,17-18,20-23H2,1-4H3,(H,48,58)(H,50,53)(H,51,57)(H,52,56)/t30-,35+,38-/m1/s1

Standard InChI Key:  ZOIMVMJBUNPRPE-QBTVXSCDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5196253

   ---

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

Calculated Properties

Molecular Weight: 893.41

Molecular Weight (Monoisotopic): 892.2945

AlogP: 6.17

#Rotatable Bonds: 17

Polar Surface Area: 199.90

Molecular Species: NEUTRAL

HBA: 11

HBD: 6

#RO5 Violations: 4

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 12.10

CX Basic pKa: 2.88

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 5

Heavy Atoms: 62

QED Weighted: 0.05

Np Likeness Score: -1.17

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