ID: ALA4794815

Max Phase: Preclinical

Molecular Formula: C37H27N4Na5O17P2

Molecular Weight: 866.62

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O[C@@H](c3cccc(NC(=O)c4ccc(C(=O)[O-])c(-c5c6ccc(=O)cc-6oc6cc([O-])ccc56)c4)c3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C37H32N4O17P2.5Na/c38-29-10-11-41(37(49)40-29)34-32(45)31(44)28(57-34)16-55-60(53,54)58-36(59(50,51)52)18-2-1-3-19(12-18)39-33(46)17-4-7-22(35(47)48)25(13-17)30-23-8-5-20(42)14-26(23)56-27-15-21(43)6-9-24(27)30;;;;;/h1-15,28,31-32,34,36,42,44-45H,16H2,(H,39,46)(H,47,48)(H,53,54)(H2,38,40,49)(H2,50,51,52);;;;;/q;5*+1/p-5/t28-,31-,32-,34-,36-;;;;;/m1...../s1

Standard InChI Key:  RPFIIVOEPVNSPN-LUGDTMIOSA-I

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 866.62

Molecular Weight (Monoisotopic): 866.1238

AlogP: 2.99

#Rotatable Bonds: 12

Polar Surface Area: 340.73

Molecular Species: ACID

HBA: 16

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.07

CX Basic pKa: 2.80

CX LogP: -1.27

CX LogD: -8.29

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.06

Np Likeness Score: 0.44

References

1. Montgomery AP,Dobie C,Szabo R,Hallam L,Ranson M,Yu H,Skropeta D.  (2020)  Design, synthesis and evaluation of carbamate-linked uridyl-based inhibitors of human ST6Gal I.,  28  (14): [PMID:32616185] [10.1016/j.bmc.2020.115561]

Source

Source(1):

• Scientific Literature