N-(4-(4-(2-((S)-1-((2S,4R)-2-(2-fluoro-4-(4-methylthiazol-5-yl)benzylcarbamoyl)-4-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-ylamino)-2-oxoethoxy)piperidin-1-yl)-2-methoxyphenyl)-6-(1H-pyrazol-5-yl)picolinamide

ID: ALA4756134

Chembl Id: CHEMBL4756134

PubChem CID: 162655142

Max Phase: Preclinical

Molecular Formula: C45H52FN9O7S

Molecular Weight: 882.03

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)cc3F)C(C)(C)C)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1

Standard InChI:  InChI=1S/C45H52FN9O7S/c1-26-40(63-25-48-26)27-9-10-28(32(46)19-27)22-47-43(59)37-21-30(56)23-55(37)44(60)41(45(2,3)4)52-39(57)24-62-31-14-17-54(18-15-31)29-11-12-35(38(20-29)61-5)51-42(58)36-8-6-7-33(50-36)34-13-16-49-53-34/h6-13,16,19-20,25,30-31,37,41,56H,14-15,17-18,21-24H2,1-5H3,(H,47,59)(H,49,53)(H,51,58)(H,52,57)/t30-,37+,41-/m1/s1

Standard InChI Key:  NEMQBDGIUBMFBU-UAFBGOENSA-N

Alternative Forms

1. Parent:

   

   ALA4756134

   ---

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: 882.03

Molecular Weight (Monoisotopic): 881.3694

AlogP: 5.10

#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: 2.92

CX LogD: 2.91

Aromatic Rings: 5

Heavy Atoms: 63

QED Weighted: 0.10

Np Likeness Score: -1.32

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