N-((3aS,4S,9S,10aS)-10,10-dihydroxy-2,6-diimino-4-((3-methyl-2,5-dioxoimidazolidin-1-yl)methyl)octahydro-1H,8H-pyrrolo[1,2-c]purin-9-yl)-4,4-dimethylchromane-8-carboxamide

ID: ALA5169661

Chembl Id: CHEMBL5169661

PubChem CID: 146530871

Max Phase: Preclinical

Molecular Formula: C25H33N9O6

Molecular Weight: 555.60

Names and Identifiers

Canonical SMILES:  CN1CC(=O)N(C[C@@H]2NC(=N)N3C[C@H](NC(=O)c4cccc5c4OCCC5(C)C)C(O)(O)[C@@]34NC(=N)N[C@@H]24)C1=O

Standard InChI:  InChI=1S/C25H33N9O6/c1-23(2)7-8-40-17-12(5-4-6-13(17)23)19(36)29-15-10-34-21(27)28-14(9-33-16(35)11-32(3)22(33)37)18-24(34,25(15,38)39)31-20(26)30-18/h4-6,14-15,18,38-39H,7-11H2,1-3H3,(H2,27,28)(H,29,36)(H3,26,30,31)/t14-,15-,18-,24-/m0/s1

Standard InChI Key:  RNBVOMUGCJJLCL-LHXNNTKVSA-N

Alternative Forms

1. Parent:

   

   ALA5169661

   ---

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: 555.60

Molecular Weight (Monoisotopic): 555.2554

AlogP: -2.17

#Rotatable Bonds: 4

Polar Surface Area: 206.44

Molecular Species: BASE

HBA: 8

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.21

CX Basic pKa: 8.70

CX LogP: -1.48

CX LogD: -3.24

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.15

Np Likeness Score: 0.37

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