(S)-2-amino-4-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(3-(((3-phenylpropyl)amino)methyl)cyclobutyl)amino)butanoic acid

ID: ALA4641985

Chembl Id: CHEMBL4641985

PubChem CID: 156017089

Max Phase: Preclinical

Molecular Formula: C28H40N8O5

Molecular Weight: 568.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)C2CC(CNCCCc3ccccc3)C2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C28H40N8O5/c29-20(28(39)40)8-10-35(19-11-18(12-19)13-31-9-4-7-17-5-2-1-3-6-17)14-21-23(37)24(38)27(41-21)36-16-34-22-25(30)32-15-33-26(22)36/h1-3,5-6,15-16,18-21,23-24,27,31,37-38H,4,7-14,29H2,(H,39,40)(H2,30,32,33)/t18?,19?,20-,21+,23+,24+,27+/m0/s1

Standard InChI Key:  JZOSRTPOYRYTRA-ABOLPCRDSA-N

Alternative Forms

1. Parent:

   

   ALA4641985

   ---

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: 568.68

Molecular Weight (Monoisotopic): 568.3122

AlogP: 0.13

#Rotatable Bonds: 14

Polar Surface Area: 197.90

Molecular Species: ZWITTERION

HBA: 12

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.53

CX Basic pKa: 10.56

CX LogP: -2.43

CX LogD: -4.31

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.14

Np Likeness Score: 0.41

References

1. Chern TR, Liu L, Petrunak E, Stuckey JA, Wang M, Bernard D, Zhou H, Lee S, Dou Y, Wang S..  (2020)  Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.,  11  (6): [PMID:32551023] [10.1021/acsmedchemlett.0c00229]

Source

Source(1):

• Scientific Literature