ID: ALA5283735

Max Phase: Preclinical

Molecular Formula: C104H205N33O32S10

Molecular Weight: 2750.65

Representations

Canonical SMILES:  CC(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](CCCNC(=N)N)CN(CC(=O)N[C@@H](CCCNC(=N)N)CN(CC(=O)NC(CC(C)C)CN(CC(=O)N[C@H](CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CCCNC(=N)N)CN(CC(=O)N[C@@H](C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(N)=O)SCc1ccccc1)S(=O)(=O)CC(C)C)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(=O)(=O)CCN)S(=O)(=O)CC(C)C)C(C)O)S(=O)(=O)CCN)S(C)(=O)=O)S(C)(=O)=O)S(=O)(=O)CCN

Standard InChI:  InChI=1S/C104H205N33O32S10/c1-71(2)43-86(48-128(57-91(108)140)170-67-81-27-22-21-23-28-81)123-98(147)64-136(178(166,167)69-76(11)12)55-89(46-74(7)8)125-94(143)58-129(171(18,152)153)47-78(15)118-92(141)61-135(177(164,165)68-75(9)10)51-84(31-26-39-117-104(113)114)122-97(146)63-133(175(160,161)41-35-106)53-88(45-73(5)6)126-99(148)65-137(179(168,169)70-77(13)14)56-90(79(16)138)127-100(149)66-134(176(162,163)42-36-107)54-87(44-72(3)4)124-95(144)60-131(173(20,156)157)49-82(29-24-37-115-102(109)110)120-93(142)59-130(172(19,154)155)50-83(30-25-38-116-103(111)112)121-96(145)62-132(174(158,159)40-34-105)52-85(119-80(17)139)32-33-101(150)151/h21-23,27-28,71-79,82-90,138H,24-26,29-70,105-107H2,1-20H3,(H2,108,140)(H,118,141)(H,119,139)(H,120,142)(H,121,145)(H,122,146)(H,123,147)(H,124,144)(H,125,143)(H,126,148)(H,127,149)(H,150,151)(H4,109,110,115)(H4,111,112,116)(H4,113,114,117)/t78-,79?,82-,83-,84-,85-,86-,87?,88-,89-,90+/m0/s1

Standard InChI Key:  HDQASORIENYXFW-WWZPNFBUSA-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: 2750.65

Molecular Weight (Monoisotopic): 2748.2636

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