ID: ALA5191201

Max Phase: Preclinical

Molecular Formula: C77H122N20O23

Molecular Weight: 1695.94

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)CCNC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O

Standard InChI:  InChI=1S/C77H122N20O23/c1-37(2)30-45-65(109)85-46(31-38(3)4)68(112)93-60(40(7)8)72(116)90-47(32-43-18-13-12-14-19-43)63(107)82-27-23-55(101)81-26-24-56(102)92-59(39(5)6)73(117)95-62(42(11)99)74(118)84-44(20-15-25-83-77(79)80)64(108)87-48(33-54(78)100)66(110)88-50(35-58(105)106)69(113)94-61(41(9)10)76(120)97-29-17-22-53(97)75(119)96-28-16-21-52(96)71(115)89-49(34-57(103)104)67(111)91-51(36-98)70(114)86-45/h12-14,18-19,37-42,44-53,59-62,98-99H,15-17,20-36H2,1-11H3,(H2,78,100)(H,81,101)(H,82,107)(H,84,118)(H,85,109)(H,86,114)(H,87,108)(H,88,110)(H,89,115)(H,90,116)(H,91,111)(H,92,102)(H,93,112)(H,94,113)(H,95,117)(H,103,104)(H,105,106)(H4,79,80,83)/t42-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,59+,60+,61+,62+/m1/s1

Standard InChI Key:  AVCYMJQSIAKJTE-MCCSDKBOSA-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: 1695.94

Molecular Weight (Monoisotopic): 1694.8992

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. Koelman EMR, Yeste-Vázquez A, Grossmann TN..  (2022)  Targeting the interaction of β-catenin and TCF/LEF transcription factors to inhibit oncogenic Wnt signaling.,  70  [PMID:35841828] [10.1016/j.bmc.2022.116920]

2. Li X, Craven TW, Levine PM..  (2022)  Cyclic Peptide Screening Methods for Preclinical Drug Discovery.,  65  (18.0): [PMID:36074956] [10.1021/acs.jmedchem.2c01077]

Source

Source(1):

• Scientific Literature