N-(4-(4-(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-oxoethoxy)piperidin-1-yl)-2-methoxyphenyl)-6-(1H-pyrazol-5-yl)picolinamide

ID: ALA4798892

Chembl Id: CHEMBL4798892

PubChem CID: 162675805

Max Phase: Preclinical

Molecular Formula: C45H53N9O7S

Molecular Weight: 864.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N2CCC(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/C45H53N9O7S/c1-27-40(62-26-47-27)29-11-9-28(10-12-29)23-46-43(58)37-22-31(55)24-54(37)44(59)41(45(2,3)4)51-39(56)25-61-32-16-19-53(20-17-32)30-13-14-35(38(21-30)60-5)50-42(57)36-8-6-7-33(49-36)34-15-18-48-52-34/h6-15,18,21,26,31-32,37,41,55H,16-17,19-20,22-25H2,1-5H3,(H,46,58)(H,48,52)(H,50,57)(H,51,56)/t31-,37+,41-/m1/s1

Standard InChI Key:  PWCLOPMRUGHLET-SPVIJIGUSA-N

Alternative Forms

1. Parent:

   

   ALA4798892

   ---

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: 864.04

Molecular Weight (Monoisotopic): 863.3789

AlogP: 4.96

#Rotatable Bonds: 14

Polar Surface Area: 204.00

Molecular Species: NEUTRAL

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.39

CX Basic pKa: 3.69

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 5

Heavy Atoms: 62

QED Weighted: 0.10

Np Likeness Score: -1.17

References

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

2. Fu L, Zhang J, Shen B, Kong L, Liu Y, Tu W, Wang W, Cai X, Wang X, Cheng N, Xia M, Zhou T, Liu Q, Xu Y, Yang J, Gavine P, Philippar U, Attar R, Edwards JP, Venable JD, Dai X..  (2021)  Discovery of Highly Potent and Selective IRAK1 Degraders to Probe Scaffolding Functions of IRAK1 in ABC DLBCL.,  64  (15.0): [PMID:34279092] [10.1021/acs.jmedchem.1c00103]

Source

Source(1):

• Scientific Literature