4-(3-(2-(2-(3-(((3S,5S)-1-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)-5-(((R)-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl)pyrrolidin-3-yl)amino)-3-oxopropoxy)ethoxy)ethoxy)prop-1-yn-1-yl)-7-methoxy-1-(((S)-5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide

ID: ALA4443947

PubChem CID: 155516763

Max Phase: Preclinical

Molecular Formula: C53H70N8O11

Molecular Weight: 995.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCOCCOCCOCC#Cc2cnc(OC[C@@H]3CCC(=O)N3)c3cc(OC)c(C(N)=O)cc23)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1

Standard InChI:  InChI=1S/C53H70N8O11/c1-33(55-2)50(65)60-48(35-12-5-4-6-13-35)53(67)61-31-38(27-44(61)51(66)59-43-17-9-14-34-11-7-8-16-39(34)43)58-47(63)20-22-70-24-26-71-25-23-69-21-10-15-36-30-56-52(72-32-37-18-19-46(62)57-37)41-29-45(68-3)42(49(54)64)28-40(36)41/h7-8,11,16,28-30,33,35,37-38,43-44,48,55H,4-6,9,12-14,17-27,31-32H2,1-3H3,(H2,54,64)(H,57,62)(H,58,63)(H,59,66)(H,60,65)/t33-,37-,38-,43+,44-,48-/m0/s1

Standard InChI Key:  OGZACTPFSVITBX-IHPDELBNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4443947

   ---

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: 995.19

Molecular Weight (Monoisotopic): 994.5164

AlogP: 2.74

#Rotatable Bonds: 23

Polar Surface Area: 250.87

Molecular Species: BASE

HBA: 13

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.29

CX Basic pKa: 8.60

CX LogP: 1.88

CX LogD: 0.66

Aromatic Rings: 3

Heavy Atoms: 72

QED Weighted: 0.06

Np Likeness Score: -0.53

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