(S)-4-((S)-2-((S)-3-(1H-indol-3-yl)-2-(2-(5-methyl-1H-indol-2-yl)acetamido)propanamido)-4-ethoxy-4-oxobutanamido)-5-methoxy-5-oxopentanoic acid

ID: ALA5267289

Max Phase: Preclinical

Molecular Formula: C34H39N5O9

Molecular Weight: 661.71

Names and Identifiers

Canonical SMILES:  CCOC(=O)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cc2cc(C)ccc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)OC

Standard InChI:  InChI=1S/C34H39N5O9/c1-4-48-31(43)17-28(33(45)38-26(34(46)47-3)11-12-30(41)42)39-32(44)27(15-21-18-35-25-8-6-5-7-23(21)25)37-29(40)16-22-14-20-13-19(2)9-10-24(20)36-22/h5-10,13-14,18,26-28,35-36H,4,11-12,15-17H2,1-3H3,(H,37,40)(H,38,45)(H,39,44)(H,41,42)/t26-,27-,28-/m0/s1

Standard InChI Key:  YDTMYUKQNSCCOD-KCHLEUMXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5267289

   ---

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: 661.71

Molecular Weight (Monoisotopic): 661.2748

AlogP: 2.19

#Rotatable Bonds: 16

Polar Surface Area: 208.78

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.76

CX Basic pKa: ┄

CX LogP: 1.94

CX LogD: -1.34

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.10

Np Likeness Score: -0.20

References

1. Phull MS, Jadav SS, Gundla R, Mainkar PS..  (2021)  A perspective on medicinal chemistry approaches towards adenomatous polyposis coli and Wnt signal based colorectal cancer inhibitors.,  212  [PMID:33445154] [10.1016/j.ejmech.2020.113149]

Source

Source(1):

• Scientific Literature