(2S,5S,8S,17S)-N-[(1S)-2-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]-17-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide

ID: ALA5288257

Max Phase: Preclinical

Molecular Formula: C33H51N9O12

Molecular Weight: 765.82

Names and Identifiers

Canonical SMILES:  C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)CO)CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CO)NC1=O

Standard InChI:  InChI=1S/C33H51N9O12/c1-17(46)26-33(54)41-24(16-45)31(52)38-21(10-11-25(47)36-12-6-5-9-20(30(51)42-26)37-28(49)19(34)14-43)29(50)40-23(15-44)32(53)39-22(27(35)48)13-18-7-3-2-4-8-18/h2-4,7-8,17,19-24,26,43-46H,5-6,9-16,34H2,1H3,(H2,35,48)(H,36,47)(H,37,49)(H,38,52)(H,39,53)(H,40,50)(H,41,54)(H,42,51)/t17-,19+,20+,21+,22+,23+,24+,26+/m1/s1

Standard InChI Key:  UHEAQACZLLOAKL-NJJZUITQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5288257

   ---

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: 765.82

Molecular Weight (Monoisotopic): 765.3657

AlogP: -6.61

#Rotatable Bonds: 13

Polar Surface Area: 353.73

Molecular Species: BASE

HBA: 13

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.26

CX Basic pKa: 20.29

CX LogP: -7.16

CX LogD: -7.54

Aromatic Rings: 1

Heavy Atoms: 54

QED Weighted: 0.09

Np Likeness Score: 0.70

References

1. Wu C, Cao X, Zhang X..  (2021)  VISTA inhibitors in cancer immunotherapy: a short perspective on recent progresses.,  12  (10.0): [PMID:34778768] [10.1039/D1MD00185J]

Source

Source(1):

• Scientific Literature