(2S,4R)-4-hydroxy-1-((S)-2-(2-(2-(4-(6-((4-methoxyphenyl)amino)pyrimidin-4-yl)phenoxy)ethoxy)acetamido)-3,3-dimethylbutanoyl)-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA5205615

PubChem CID: 168295146

Max Phase: Preclinical

Molecular Formula: C43H49N7O7S

Molecular Weight: 807.97

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2cc(-c3ccc(OCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)ncn2)cc1

Standard InChI:  InChI=1S/C43H49N7O7S/c1-27-39(58-26-47-27)30-8-6-28(7-9-30)22-44-41(53)36-20-32(51)23-50(36)42(54)40(43(2,3)4)49-38(52)24-56-18-19-57-34-14-10-29(11-15-34)35-21-37(46-25-45-35)48-31-12-16-33(55-5)17-13-31/h6-17,21,25-26,32,36,40,51H,18-20,22-24H2,1-5H3,(H,44,53)(H,49,52)(H,45,46,48)/t32-,36+,40-/m1/s1

Standard InChI Key:  UFAKHYSSGLBARV-OUMVKTTMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5205615

   ---

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: 807.97

Molecular Weight (Monoisotopic): 807.3414

AlogP: 5.53

#Rotatable Bonds: 16

Polar Surface Area: 177.13

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.12

CX Basic pKa: 5.12

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 5

Heavy Atoms: 58

QED Weighted: 0.09

Np Likeness Score: -0.87

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