ID: ALA2113492

Max Phase: Preclinical

Molecular Formula: C15H22N6O4

Molecular Weight: 350.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C15H22N6O4/c1-2-3-4-5-17-14(24)11-9(22)10(23)15(25-11)21-7-20-8-12(16)18-6-19-13(8)21/h6-7,9-11,15,22-23H,2-5H2,1H3,(H,17,24)(H2,16,18,19)/t9-,10+,11-,15+/m0/s1

Standard InChI Key:  HPUURONQWKICJL-BQVMBELUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 350.38

Molecular Weight (Monoisotopic): 350.1703

AlogP: -0.67

#Rotatable Bonds: 6

Polar Surface Area: 148.41

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.39

CX Basic pKa: 4.92

CX LogP: -0.59

CX LogD: -0.59

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: 0.49

References

1. Umino T, Yoshioka K, Saitoh Y, Minakawa N, Nakata H, Matsuda A..  (2001)  Nucleosides and nucleotides. 200. Reinvestigation of 5'-N-ethylcarboxamidoadenosine derivatives: structure-activity relationships for P(3) purinoceptor-like proteins.,  44  (2): [PMID:11170630] [10.1021/jm000150k]

Source

Source(1):

• Scientific Literature