ID: ALA4177303

Max Phase: Preclinical

Molecular Formula: C50H65N11O25S

Molecular Weight: 1252.19

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)CCCCCNC(=O)CCC(=O)Nc1ncc(-c2ccc(C(=O)O)cc2)s1)C(=O)O

Standard InChI:  InChI=1S/C50H65N11O25S/c51-14-4-3-6-25(49(85)86)55-43(78)27(17-37(67)68)57-45(80)29(19-39(71)72)59-47(82)31(21-41(75)76)60-46(81)30(20-40(73)74)58-44(79)28(18-38(69)70)56-42(77)26(16-36(65)66)54-34(63)7-2-1-5-15-52-33(62)12-13-35(64)61-50-53-22-32(87-50)23-8-10-24(11-9-23)48(83)84/h8-11,22,25-31H,1-7,12-21,51H2,(H,52,62)(H,54,63)(H,55,78)(H,56,77)(H,57,80)(H,58,79)(H,59,82)(H,60,81)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,83,84)(H,85,86)(H,53,61,64)/t25-,26-,27-,28-,29-,30-,31-/m1/s1

Standard InChI Key:  JOUUYEIPBYLNSM-UEWBEXHJSA-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: 1252.19

Molecular Weight (Monoisotopic): 1251.3874

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, Manoharan GB, Enkvist E..  (2018)  Thiazole- and selenazole-comprising high-affinity inhibitors possess bright microsecond-scale photoluminescence in complex with protein kinase CK2.,  26  (18): [PMID:30217463] [10.1016/j.bmc.2018.09.003]

Source

Source(1):

• Scientific Literature