N-((3aS,4S,9S,10aS)-4-((2,5-dioxopyrrolidin-1-yl)methyl)-10,10-dihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-9-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxamide

ID: ALA5176104

Chembl Id: CHEMBL5176104

PubChem CID: 130335105

Max Phase: Preclinical

Molecular Formula: C24H30N8O5

Molecular Weight: 510.56

Names and Identifiers

Canonical SMILES:  N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](NC(=O)c4cccc5c4CCCC5)C(O)(O)[C@]23N1

Standard InChI:  InChI=1S/C24H30N8O5/c25-21-29-19-15(10-31-17(33)8-9-18(31)34)27-22(26)32-11-16(24(36,37)23(19,32)30-21)28-20(35)14-7-3-5-12-4-1-2-6-13(12)14/h3,5,7,15-16,19,36-37H,1-2,4,6,8-11H2,(H2,26,27)(H,28,35)(H3,25,29,30)/t15-,16-,19-,23-/m0/s1

Standard InChI Key:  OZAUCXKCFJDDRB-YZQOHXRLSA-N

Alternative Forms

1. Parent:

   

   ALA5176104

   ---

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: 510.56

Molecular Weight (Monoisotopic): 510.2339

AlogP: -2.09

#Rotatable Bonds: 4

Polar Surface Area: 193.97

Molecular Species: BASE

HBA: 7

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.21

CX Basic pKa: 8.77

CX LogP: -0.71

CX LogD: -2.60

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.17

Np Likeness Score: 0.40

References

1. 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