ID: ALA4077554

Max Phase: Preclinical

Molecular Formula: C52H66N10O24

Molecular Weight: 1215.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCCOc1nc2cc(C(=O)O)ccc2c2cnccc12)C(=O)O

Standard InChI:  InChI=1S/C52H66N10O24/c53-14-7-6-9-29(52(84)85)56-45(77)32(19-39(66)67)58-47(79)34(21-41(70)71)60-49(81)36(23-43(74)75)61-48(80)35(22-42(72)73)59-46(78)33(20-40(68)69)57-44(76)31(18-38(64)65)55-37(63)10-5-3-1-2-4-8-16-86-50-27-13-15-54-24-28(27)26-12-11-25(51(82)83)17-30(26)62-50/h11-13,15,17,24,29,31-36H,1-10,14,16,18-23,53H2,(H,55,63)(H,56,77)(H,57,76)(H,58,79)(H,59,78)(H,60,81)(H,61,80)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,82,83)(H,84,85)/t29-,31-,32-,33-,34-,35-,36-/m0/s1

Standard InChI Key:  RKEWCXHKVREYAK-ZBZKAUHLSA-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: 1215.15

Molecular Weight (Monoisotopic): 1214.4251

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Vahter J, Viht K, Uri A, Enkvist E..  (2017)  Oligo-aspartic acid conjugates with benzo[c][2,6]naphthyridine-8-carboxylic acid scaffold as picomolar inhibitors of CK2.,  25  (7): [PMID:28274673] [10.1016/j.bmc.2017.02.055]

Source

Source(1):

• Scientific Literature