ID: ALA4226456

Max Phase: Preclinical

Molecular Formula: C28H29N7O7

Molecular Weight: 575.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@H](CO)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C28H29N7O7/c29-24-21-25(32-12-31-24)35(13-33-21)27-23(38)22(37)20(42-27)9-30-26(39)19(10-36)34-28(40)41-11-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,12-13,18-20,22-23,27,36-38H,9-11H2,(H,30,39)(H,34,40)(H2,29,31,32)/t19-,20+,22+,23+,27+/m0/s1

Standard InChI Key:  RJOGUMDUUNCFKE-KKSWQLCSSA-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: 575.58

Molecular Weight (Monoisotopic): 575.2128

AlogP: 0.04

#Rotatable Bonds: 8

Polar Surface Area: 206.97

Molecular Species: NEUTRAL

HBA: 12

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.39

CX Basic pKa: 4.92

CX LogP: -0.16

CX LogD: -0.16

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.17

Np Likeness Score: 0.22

References

1. Zhang Y, Jumppanen M, Maksimainen MM, Auno S, Awol Z, Ghemtio L, Venkannagari H, Lehtiö L, Yli-Kauhaluoma J, Xhaard H, Boije Af Gennäs G..  (2018)  Adenosine analogs bearing phosphate isosteres as human MDO1 ligands.,  26  (8): [PMID:29501416] [10.1016/j.bmc.2018.02.006]

Source

Source(1):

• Scientific Literature