(1R,2S,3S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[[3-[2-(5-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-isopropyl-amino]methyl]cyclopentane-1,2-diol

ID: ALA5196874

Chembl Id: CHEMBL5196874

Max Phase: Preclinical

Molecular Formula: C32H45N7O2

Molecular Weight: 559.76

Names and Identifiers

Canonical SMILES:  CC(C)N(C[C@H]1C[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1

Standard InChI:  InChI=1S/C32H45N7O2/c1-18(2)38(16-20-14-23(30(41)29(20)40)26-9-10-27-31(33)34-17-35-39(26)27)22-12-19(13-22)6-11-28-36-24-8-7-21(32(3,4)5)15-25(24)37-28/h7-10,15,17-20,22-23,29-30,40-41H,6,11-14,16H2,1-5H3,(H,36,37)(H2,33,34,35)/t19-,20-,22+,23+,29-,30+/m1/s1

Standard InChI Key:  RKRUMZCAPLOLQM-JOMNVXSOSA-N

Alternative Forms

1. Parent:

   

   ALA5196874

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 559.76

Molecular Weight (Monoisotopic): 559.3635

AlogP: 4.43

#Rotatable Bonds: 8

Polar Surface Area: 128.59

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.68

CX Basic pKa: 10.21

CX LogP: 4.02

CX LogD: 1.24

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.25

Np Likeness Score: -0.67

References

1. Khirsariya P, Pospíšil P, Maier L, Boudný M, Babáš M, Kroutil O, Mráz M, Vácha R, Paruch K..  (2022)  Synthesis and Profiling of Highly Selective Inhibitors of Methyltransferase DOT1L Based on Carbocyclic C-Nucleosides.,  65  (7.0): [PMID:35302777] [10.1021/acs.jmedchem.1c02228]

Source

Source(1):

• Scientific Literature