ID: ALA316072

Max Phase: Preclinical

Molecular Formula: C23H25N3O4

Molecular Weight: 407.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)O[C@@H]2O[C@H]3C(C4N[C@@H](c5ccccc5)[C@H](c5ccccc5)N4)=NO[C@H]3[C@@H]2O1

Standard InChI:  InChI=1S/C23H25N3O4/c1-23(2)28-20-19-18(27-22(20)29-23)17(26-30-19)21-24-15(13-9-5-3-6-10-13)16(25-21)14-11-7-4-8-12-14/h3-12,15-16,18-22,24-25H,1-2H3/t15-,16-,18-,19+,20-,22-/m0/s1

Standard InChI Key:  KNRVACSFPRQBBV-GBIQTEOSSA-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: 407.47

Molecular Weight (Monoisotopic): 407.1845

AlogP: 2.62

#Rotatable Bonds: 3

Polar Surface Area: 73.34

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.05

CX LogP: 3.90

CX LogD: 3.88

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.82

Np Likeness Score: 0.31

References

1. Schaller C, Demange R, Picasso S, Vogel P..  (1999)  Specific, uncompetitive inhibition of beta-galactosidases by a 5,6-isopropylidenedioxyfuro[2,3-d]isoxazole-3-methanol derivative.,  9  (2): [PMID:10021944] [10.1016/s0960-894x(98)00722-7]

Source

Source(1):

• Scientific Literature