ID: ALA4751092

Max Phase: Preclinical

Molecular Formula: C48H63N11O9

Molecular Weight: 938.10

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1NC(=O)NC1CCCCCC(=O)NCCOCCOCCOCCNC(=O)CCN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)c1

Standard InChI:  InChI=1S/C48H63N11O9/c1-34-39(57-48(65)52-34)11-4-3-5-14-43(60)49-23-27-66-29-31-68-32-30-67-28-24-50-44(61)21-26-59(2)25-8-15-45(62)53-38-10-6-9-35(33-38)46(63)54-36-16-18-37(19-17-36)55-47(64)42-13-7-12-40(56-42)41-20-22-51-58-41/h6-10,12-13,15-20,22,33-34,39H,3-5,11,14,21,23-32H2,1-2H3,(H,49,60)(H,50,61)(H,51,58)(H,53,62)(H,54,63)(H,55,64)(H2,52,57,65)/b15-8+

Standard InChI Key:  BOFXGQMFHWAYOV-OVCLIPMQSA-N

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

Properties

Molecular Weight: 938.10

Molecular Weight (Monoisotopic): 937.4810

AlogP: 4.10

#Rotatable Bonds: 30

Polar Surface Area: 259.13

Molecular Species: BASE

HBA: 12

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.40

CX Basic pKa: 8.59

CX LogP: 2.05

CX LogD: 1.06

Aromatic Rings: 4

Heavy Atoms: 68

QED Weighted: 0.03

Np Likeness Score: -0.90

References

1. Hatcher JM,Yang G,Wang L,Ficarro SB,Buhrlage S,Wu H,Marto JA,Treon SP,Gray NS.  (2020)  Discovery of a Selective, Covalent IRAK1 Inhibitor with Antiproliferative Activity in MYD88 Mutated B-Cell Lymphoma.,  11  (11): [PMID:33214835] [10.1021/acsmedchemlett.0c00378]

Source

Source(1):

• Scientific Literature