(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-(3-amino-3-oxo-propyl)-8-(3-guanidinopropyl)-2-[(1S)-1-methylpropyl]-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-4-methyl-pentanoyl]-(2-naphthyl)amino]propanoic acid

ID: ALA5282944

Chembl Id: CHEMBL5282944

Max Phase: Preclinical

Molecular Formula: C77H124N20O17

Molecular Weight: 1601.96

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)CCC/C=C\CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N(c2ccc3ccccc3c2)[C@@H](C)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC1=O

Standard InChI:  InChI=1S/C77H124N20O17/c1-12-44(8)62-72(110)92-55(31-33-60(78)100)67(105)89-53(27-21-35-84-76(80)81)64(102)87-51(66(104)94-59(39-43(6)7)74(112)97(45(9)75(113)114)50-30-29-48-23-19-20-24-49(48)40-50)25-17-15-13-14-16-18-26-52(68(106)95-62)88-65(103)54(28-22-36-85-77(82)83)90-71(109)58(38-42(4)5)93-73(111)63(46(10)98)96-69(107)56(32-34-61(79)101)91-70(108)57(37-41(2)3)86-47(11)99/h13-14,19-20,23-24,29-30,40-46,51-59,62-63,98H,12,15-18,21-22,25-28,31-39H2,1-11H3,(H2,78,100)(H2,79,101)(H,86,99)(H,87,102)(H,88,103)(H,89,105)(H,90,109)(H,91,108)(H,92,110)(H,93,111)(H,94,104)(H,95,106)(H,96,107)(H,113,114)(H4,80,81,84)(H4,82,83,85)/b14-13-/t44-,45-,46+,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1

Standard InChI Key:  RZNVRPFTVXTCDL-KBLPGWQZSA-N

Alternative Forms

1. Parent:

   

   ALA5282944

   ---

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

Calculated Properties

Molecular Weight: 1601.96

Molecular Weight (Monoisotopic): 1600.9453

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