(S)-2-amino-4-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)((1-butylazetidin-3-yl)methyl)amino)butanoic acid

ID: ALA4643465

Chembl Id: CHEMBL4643465

PubChem CID: 156017455

Max Phase: Preclinical

Molecular Formula: C22H36N8O5

Molecular Weight: 492.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCN1CC(CN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)C1

Standard InChI:  InChI=1S/C22H36N8O5/c1-2-3-5-28-7-13(8-28)9-29(6-4-14(23)22(33)34)10-15-17(31)18(32)21(35-15)30-12-27-16-19(24)25-11-26-20(16)30/h11-15,17-18,21,31-32H,2-10,23H2,1H3,(H,33,34)(H2,24,25,26)/t14-,15+,17+,18+,21+/m0/s1

Standard InChI Key:  NPFRAPJTDVLBBW-UQEZQTQMSA-N

Alternative Forms

1. Parent:

   

   ALA4643465

   ---

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: 492.58

Molecular Weight (Monoisotopic): 492.2809

AlogP: -1.14

#Rotatable Bonds: 12

Polar Surface Area: 189.11

Molecular Species: ZWITTERION

HBA: 12

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.68

CX Basic pKa: 9.19

CX LogP: -3.87

CX LogD: -4.90

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: 0.30

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