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-oxoethyl 4-(4-(6-(1H-pyrazol-5-yl)picolinamido)-3-methoxyphenyl)piperazine-1-carboxylate

ID: ALA4790611

Chembl Id: CHEMBL4790611

PubChem CID: 156055311

Max Phase: Preclinical

Molecular Formula: C46H54N10O8S

Molecular Weight: 907.07

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)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1

Standard InChI:  InChI=1S/C46H54N10O8S/c1-27(29-10-12-30(13-11-29)40-28(2)47-26-65-40)49-43(60)37-23-32(57)24-56(37)44(61)41(46(3,4)5)52-39(58)25-64-45(62)55-20-18-54(19-21-55)31-14-15-35(38(22-31)63-6)51-42(59)36-9-7-8-33(50-36)34-16-17-48-53-34/h7-17,22,26-27,32,37,41,57H,18-21,23-25H2,1-6H3,(H,48,53)(H,49,60)(H,51,59)(H,52,58)/t27-,32+,37-,41+/m0/s1

Standard InChI Key:  MWQAAQOVPMFJQP-KTOUKBDOSA-N

Alternative Forms

1. Parent:

   

   ALA4790611

   ---

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: 907.07

Molecular Weight (Monoisotopic): 906.3847

AlogP: 4.79

#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: 2.92

CX LogD: 2.92

Aromatic Rings: 5

Heavy Atoms: 65

QED Weighted: 0.11

Np Likeness Score: -1.26

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