4-((S)-15-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidine-1-carbonyl)-16,16-dimethyl-13-oxo-4,7,10-trioxa-14-azaheptadec-1-yn-1-yl)-7-methoxy-1-(((S)-5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide

ID: ALA4524299

PubChem CID: 155520013

Max Phase: Preclinical

Molecular Formula: C48H59N7O11S

Molecular Weight: 942.11

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c2cc1C(N)=O

Standard InChI:  InChI=1S/C48H59N7O11S/c1-29-42(67-28-52-29)31-10-8-30(9-11-31)24-50-45(60)38-21-34(56)26-55(38)47(61)43(48(2,3)4)54-41(58)14-16-64-18-20-65-19-17-63-15-6-7-32-25-51-46(66-27-33-12-13-40(57)53-33)36-23-39(62-5)37(44(49)59)22-35(32)36/h8-11,22-23,25,28,33-34,38,43,56H,12-21,24,26-27H2,1-5H3,(H2,49,59)(H,50,60)(H,53,57)(H,54,58)/t33-,34+,38-,43+/m0/s1

Standard InChI Key:  HEUMLQGYGXEOHM-UPOJZSHJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4524299

   ---

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: 942.11

Molecular Weight (Monoisotopic): 941.3993

AlogP: 3.03

#Rotatable Bonds: 21

Polar Surface Area: 242.86

Molecular Species: NEUTRAL

HBA: 14

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.33

CX Basic pKa: 2.65

CX LogP: 1.05

CX LogD: 1.05

Aromatic Rings: 4

Heavy Atoms: 67

QED Weighted: 0.06

Np Likeness Score: -0.48

References

1. Nunes J, McGonagle GA, Eden J, Kiritharan G, Touzet M, Lewell X, Emery J, Eidam H, Harling JD, Anderson NA..  (2019)  Targeting IRAK4 for Degradation with PROTACs.,  10  (7): [PMID:31312412] [10.1021/acsmedchemlett.9b00219]

Source

Source(1):

• Scientific Literature