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

ID: ALA4638624

Chembl Id: CHEMBL4638624

PubChem CID: 146672973

Max Phase: Preclinical

Molecular Formula: C33H42N8O5

Molecular Weight: 630.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)CC2CN(CCC(c3ccccc3)c3ccccc3)C2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C33H42N8O5/c34-25(33(44)45)12-14-40(18-26-28(42)29(43)32(46-26)41-20-38-27-30(35)36-19-37-31(27)41)17-21-15-39(16-21)13-11-24(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,19-21,24-26,28-29,32,42-43H,11-18,34H2,(H,44,45)(H2,35,36,37)/t25-,26+,28+,29+,32+/m0/s1

Standard InChI Key:  VHPRRJZGFMSHQV-JUCHKJSUSA-N

Alternative Forms

1. Parent:

   

   ALA4638624

   ---

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: 630.75

Molecular Weight (Monoisotopic): 630.3278

AlogP: 1.29

#Rotatable Bonds: 14

Polar Surface Area: 189.11

Molecular Species: ZWITTERION

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.68

CX Basic pKa: 9.44

CX LogP: -1.36

CX LogD: -2.48

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.13

Np Likeness Score: 0.16

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