ID: ALA3248973

Max Phase: Preclinical

Molecular Formula: C9H15N3O5

Molecular Weight: 245.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O

Standard InChI:  InChI=1S/C9H15N3O5/c1-11-4-12(9(16)10-8(11)15)7-2-5(14)6(3-13)17-7/h5-7,13-14H,2-4H2,1H3,(H,10,15,16)/t5-,6+,7+/m0/s1

Standard InChI Key:  RFYOMFHIKWGPEC-RRKCRQDMSA-N

Molecule Features

Natural Product: Yes

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: 245.24

Molecular Weight (Monoisotopic): 245.1012

AlogP: -1.51

#Rotatable Bonds: 2

Polar Surface Area: 102.34

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.62

CX Basic pKa:

CX LogP: -1.76

CX LogD: -2.58

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.55

Np Likeness Score: 1.25

References

1. Wierenga W, Loughman BE, Gibbons AJ, Renis HE..  (1978)  beta-D-Arabinofuran[1',2':4,5]oxazolo-1,3,5-triazine-5-N-methyl-4,6-dione and analogues, unusually specific immunosuppressive agents.,  21  (6): [PMID:353281] [10.1021/jm00204a011]

2. Davison EK, Sperry J..  (2017)  Natural Products with Heteroatom-Rich Ring Systems.,  80  (11): [PMID:29135244] [10.1021/acs.jnatprod.7b00575]

Source

Source(1):

• Scientific Literature