N-(4-((2S,4R)-4-(2-((S)-1-((2S,4R)-4-hydroxy-2-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethylcarbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-ylamino)-2-oxoethoxy)-2-methylpiperidin-1-yl)-2-methoxyphenyl)-6-(1H-pyrazol-5-yl)picolinamide

ID: ALA4790381

Chembl Id: CHEMBL4790381

PubChem CID: 162669079

Max Phase: Preclinical

Molecular Formula: C47H57N9O7S

Molecular Weight: 892.10

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N2CC[C@@H](OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)C[C@@H]2C)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1

Standard InChI:  InChI=1S/C47H57N9O7S/c1-27-21-34(18-20-55(27)32-15-16-37(40(22-32)62-7)52-44(59)38-10-8-9-35(51-38)36-17-19-49-54-36)63-25-41(58)53-43(47(4,5)6)46(61)56-24-33(57)23-39(56)45(60)50-28(2)30-11-13-31(14-12-30)42-29(3)48-26-64-42/h8-17,19,22,26-28,33-34,39,43,57H,18,20-21,23-25H2,1-7H3,(H,49,54)(H,50,60)(H,52,59)(H,53,58)/t27-,28-,33+,34+,39-,43+/m0/s1

Standard InChI Key:  ITIRIVDRAPMHII-LHJQLXEHSA-N

Alternative Forms

1. Parent:

   

   ALA4790381

   ---

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: 892.10

Molecular Weight (Monoisotopic): 891.4102

AlogP: 5.91

#Rotatable Bonds: 14

Polar Surface Area: 204.00

Molecular Species: NEUTRAL

HBA: 12

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.39

CX Basic pKa: 3.69

CX LogP: 3.61

CX LogD: 3.60

Aromatic Rings: 5

Heavy Atoms: 64

QED Weighted: 0.09

Np Likeness Score: -1.04

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