ID: ALA1214872

Max Phase: Preclinical

Molecular Formula: C40H52N7Na2O18P

Molecular Weight: 951.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CC(=O)N[C@H]2[C@H]([C@H](O)[C@H](O)CO)O[C@](OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3O)(C(=O)[O-])C[C@@H]2O)nn1.[Na+].[Na+]

Standard InChI:  InChI=1S/C40H54N7O18P.2Na/c1-38-9-6-21-20-5-3-19(49)12-18(20)2-4-22(21)23(38)7-10-39(38,59)27-14-46(45-44-27)15-29(52)43-30-24(50)13-40(36(56)57,64-34(30)31(53)25(51)16-48)65-66(60,61)62-17-26-32(54)33(55)35(63-26)47-11-8-28(41)42-37(47)58;;/h3,5,8,11-12,14,21-26,30-35,48-51,53-55,59H,2,4,6-7,9-10,13,15-17H2,1H3,(H,43,52)(H,56,57)(H,60,61)(H2,41,42,58);;/q;2*+1/p-2/t21-,22-,23+,24+,25-,26-,30-,31-,32-,33-,34-,35-,38+,39-,40-;;/m1../s1

Standard InChI Key:  BZGJOPIGYGFDSV-IBUAGRFKSA-L

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: 951.88

Molecular Weight (Monoisotopic): 951.3263

AlogP: -2.55

#Rotatable Bonds: 14

Polar Surface Area: 394.08

Molecular Species: ACID

HBA: 22

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 25

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.47

CX Basic pKa: 1.50

CX LogP: -2.06

CX LogD: -7.93

Aromatic Rings: 3

Heavy Atoms: 66

QED Weighted: 0.07

Np Likeness Score: 1.19

References

1. Hosoguchi K, Maeda T, Furukawa J, Shinohara Y, Hinou H, Sekiguchi M, Togame H, Takemoto H, Kondo H, Nishimura S..  (2010)  An efficient approach to the discovery of potent inhibitors against glycosyltransferases.,  53  (15): [PMID:20684602] [10.1021/jm100612r]

Source

Source(1):

• Scientific Literature