ID: ALA5173796

Max Phase: Preclinical

Molecular Formula: C41H62N18O15

Molecular Weight: 1047.06

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)CCCc2cn(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/C41H62N18O15/c1-21(60)48-25(6-3-13-45-41(43)44)38(72)52-26(8-10-33(65)66)39(73)53-27-11-14-58-19-22(54-56-58)4-2-5-23-20-59(57-55-23)15-12-28(40(74)51-24(35(42)69)7-9-32(63)64)49-30(61)17-47-37(71)29(16-34(67)68)50-31(62)18-46-36(27)70/h19-20,24-29H,2-18H2,1H3,(H2,42,69)(H,46,70)(H,47,71)(H,48,60)(H,49,61)(H,50,62)(H,51,74)(H,52,72)(H,53,73)(H,63,64)(H,65,66)(H,67,68)(H4,43,44,45)/t24-,25-,26-,27-,28-,29-/m0/s1

Standard InChI Key:  HFZVQKXNNJGHQX-AQRCPPRCSA-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: 1047.06

Molecular Weight (Monoisotopic): 1046.4642

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