ID: ALA5197192

Max Phase: Preclinical

Molecular Formula: C45H60N18O17

Molecular Weight: 1125.08

Representations

Canonical SMILES:  CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCn2cc(nn2)-c2cc(C(=O)O)cc(c2)-c2cn(nn2)CC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O

Standard InChI:  InChI=1S/C45H60N18O17/c1-21(64)52-26(3-2-10-49-45(47)48)41(76)56-27(5-7-36(69)70)42(77)57-28-8-11-62-19-31(58-60-62)22-13-23(15-24(14-22)44(79)80)32-20-63(61-59-32)12-9-29(43(78)55-25(38(46)73)4-6-35(67)68)53-33(65)17-51-40(75)30(16-37(71)72)54-34(66)18-50-39(28)74/h13-15,19-20,25-30H,2-12,16-18H2,1H3,(H2,46,73)(H,50,74)(H,51,75)(H,52,64)(H,53,65)(H,54,66)(H,55,78)(H,56,76)(H,57,77)(H,67,68)(H,69,70)(H,71,72)(H,79,80)(H4,47,48,49)/t25-,26-,27-,28-,29-,30-/m0/s1

Standard InChI Key:  ZULMLUOFTPMKQZ-WPMUBMLPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1125.08

Molecular Weight (Monoisotopic): 1124.4384

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. Yu M, Yang Y, Sykes M, Wang S..  (2022)  Small-Molecule Inhibitors of Tankyrases as Prospective Therapeutics for Cancer.,  65  (7.0): [PMID:35306814] [10.1021/acs.jmedchem.1c02139]

Source

Source(1):

• Scientific Literature