ID: ALA5267871

Max Phase: Preclinical

Molecular Formula: C47H74N18O15

Molecular Weight: 1131.22

Representations

Canonical SMILES:  CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCCCn2cc(nn2)CCCCCc2cn(nn2)CCCC[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/C47H74N18O15/c1-27(66)54-32(14-9-19-51-47(49)50)44(78)59-34(16-18-39(71)72)46(80)58-31-12-5-7-20-64-25-28(60-62-64)10-3-2-4-11-29-26-65(63-61-29)21-8-6-13-33(45(79)57-30(41(48)75)15-17-38(69)70)55-36(67)23-53-43(77)35(22-40(73)74)56-37(68)24-52-42(31)76/h25-26,30-35H,2-24H2,1H3,(H2,48,75)(H,52,76)(H,53,77)(H,54,66)(H,55,67)(H,56,68)(H,57,79)(H,58,80)(H,59,78)(H,69,70)(H,71,72)(H,73,74)(H4,49,50,51)/t30-,31+,32+,33-,34+,35-/m1/s1

Standard InChI Key:  MTYROCDQNNOKMO-ZCNIMSFQSA-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: 1131.22

Molecular Weight (Monoisotopic): 1130.5581

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. Liu Z, Wang P, Wold EA, Song Q, Zhao C, Wang C, Zhou J..  (2021)  Small-Molecule Inhibitors Targeting the Canonical WNT Signaling Pathway for the Treatment of Cancer.,  64  (8.0): [PMID:33822624] [10.1021/acs.jmedchem.0c01799]

Source

Source(1):

• Scientific Literature