(3R,4R)-4-(Hydroxymethyl)-1-[(1H-imidazol-4-yl)methyl]pyrrolidin-3-ol

ID: ALA4751946

Chembl Id: CHEMBL4751946

PubChem CID: 162652841

Max Phase: Preclinical

Molecular Formula: C9H15N3O2

Molecular Weight: 197.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OC[C@H]1CN(Cc2c[nH]cn2)C[C@@H]1O

Standard InChI:  InChI=1S/C9H15N3O2/c13-5-7-2-12(4-9(7)14)3-8-1-10-6-11-8/h1,6-7,9,13-14H,2-5H2,(H,10,11)/t7-,9+/m1/s1

Standard InChI Key:  ZOIAXNQLHHCVAF-APPZFPTMSA-N

Alternative Forms

1. Parent:

   

   ALA4751946

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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: 197.24

Molecular Weight (Monoisotopic): 197.1164

AlogP: -0.81

#Rotatable Bonds: 3

Polar Surface Area: 72.38

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.90

CX Basic pKa: 7.14

CX LogP: -1.56

CX LogD: -1.75

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.59

Np Likeness Score: -0.01

References

1. Mas Claret E,Al Yahyaei B,Chu S,Elliott RM,Imperato M,Lopez A,Meira LB,Howlin BJ,Whelligan DK.  (2020)  An aza-nucleoside, fragment-like inhibitor of the DNA repair enzyme alkyladenine glycosylase (AAG).,  28  (11): [PMID:32327352] [10.1016/j.bmc.2020.115507]

Source

Source(1):

• Scientific Literature