N-(4-((3R,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)-3-methylpiperidin-1-yl)-2-methoxyphenyl)-6-(1H-pyrazol-5-yl)picolinamide

ID: ALA4764108

Chembl Id: CHEMBL4764108

PubChem CID: 156055145

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@H](C)C2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1

Standard InChI:  InChI=1S/C47H57N9O7S/c1-27-23-55(32-15-16-36(40(21-32)62-7)52-44(59)37-10-8-9-34(51-37)35-17-19-49-54-35)20-18-39(27)63-25-41(58)53-43(47(4,5)6)46(61)56-24-33(57)22-38(56)45(60)50-28(2)30-11-13-31(14-12-30)42-29(3)48-26-64-42/h8-17,19,21,26-28,33,38-39,43,57H,18,20,22-25H2,1-7H3,(H,49,54)(H,50,60)(H,52,59)(H,53,58)/t27-,28+,33-,38+,39-,43-/m1/s1

Standard InChI Key:  GHFASOYKYKNVGE-YLSOEQEJSA-N

Alternative Forms

1. Parent:

   

   ALA4764108

   ---

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: 5.77

#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: 3.89

CX LogP: 3.67

CX LogD: 3.66

Aromatic Rings: 5

Heavy Atoms: 64

QED Weighted: 0.09

Np Likeness Score: -1.01

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