2-((S)-1-((2S,4R)-4-hydroxy-2-(4-(4-methylthiazol-5-yl)benzylcarbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-ylamino)-2-oxoethyl 4-(4-(6-(1H-pyrazol-5-yl)picolinamido)-3-methoxyphenyl)piperazine-1-carboxylate

ID: ALA4746669

Chembl Id: CHEMBL4746669

PubChem CID: 162648314

Max Phase: Preclinical

Molecular Formula: C45H52N10O8S

Molecular Weight: 893.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N2CCN(C(=O)OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1

Standard InChI:  InChI=1S/C45H52N10O8S/c1-27-39(64-26-47-27)29-11-9-28(10-12-29)23-46-42(59)36-22-31(56)24-55(36)43(60)40(45(2,3)4)51-38(57)25-63-44(61)54-19-17-53(18-20-54)30-13-14-34(37(21-30)62-5)50-41(58)35-8-6-7-32(49-35)33-15-16-48-52-33/h6-16,21,26,31,36,40,56H,17-20,22-25H2,1-5H3,(H,46,59)(H,48,52)(H,50,58)(H,51,57)/t31-,36+,40-/m1/s1

Standard InChI Key:  GGEHXEZNDKXJIX-OXGRJUKFSA-N

Alternative Forms

1. Parent:

   

   ALA4746669

   ---

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: 893.04

Molecular Weight (Monoisotopic): 892.3690

AlogP: 4.23

#Rotatable Bonds: 13

Polar Surface Area: 224.31

Molecular Species: NEUTRAL

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.39

CX Basic pKa: 2.85

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 5

Heavy Atoms: 64

QED Weighted: 0.11

Np Likeness Score: -1.28

References

1. Kargbo RB.  (2021)  Targeting IRAK1 for Degradation with PROTACs.,  12  (6.0): [PMID:34141074] [10.1021/acsmedchemlett.1c00244]

Source

Source(1):

• Scientific Literature