((3aS,4R,10(1)S)-10,10-dihydroxy-2,6-diiminodecahydropyrrolo[1,2-c]purin-4-yl)methyl acetate

ID: ALA4547737

Chembl Id: CHEMBL4547737

PubChem CID: 146683623

Max Phase: Preclinical

Molecular Formula: C11H18N6O4

Molecular Weight: 298.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23NC(=N)N[C@@H]13

Standard InChI:  InChI=1S/C11H18N6O4/c1-5(18)21-4-6-7-11(16-8(12)15-7)10(19,20)2-3-17(11)9(13)14-6/h6-7,19-20H,2-4H2,1H3,(H2,13,14)(H3,12,15,16)/t6-,7-,11-/m0/s1

Standard InChI Key:  FYMGGEYPNDYSSU-HFJPGXAFSA-N

Alternative Forms

1. Parent:

   

   ALA4547737

   ---

Molecule Features

Natural Product: Yes

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: 298.30

Molecular Weight (Monoisotopic): 298.1390

AlogP: -2.96

#Rotatable Bonds: 2

Polar Surface Area: 153.79

Molecular Species: BASE

HBA: 6

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.76

CX Basic pKa: 9.20

CX LogP: -2.08

CX LogD: -5.11

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.21

Np Likeness Score: 2.31

References

1. Mulcahy JV, Pajouhesh H, Beckley JT, Delwig A, Du Bois J, Hunter JC..  (2019)  Challenges and Opportunities for Therapeutics Targeting the Voltage-Gated Sodium Channel Isoform Na_V1.7.,  62  (19): [PMID:31012583] [10.1021/acs.jmedchem.8b01906]

2. Pajouhesh H, Delwig A, Beckley JT, Klas S, Monteleone D, Zhou X, Luu G, Du Bois J, Hunter JC, Mulcahy JV..  (2022)  Discovery of Selective Inhibitors of Na_V1.7 Templated on Saxitoxin as Therapeutics for Pain.,  13  (11.0): [PMID:36385936] [10.1021/acsmedchemlett.2c00378]

Source

Source(1):

• Scientific Literature