2-[(5S,10S,14S)-14-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide

ID: ALA5278932

Max Phase: Preclinical

Molecular Formula: C18H31N7O10

Molecular Weight: 505.49

Names and Identifiers

Canonical SMILES:  C[C@H](O)[C@@H]1NC(=O)N[C@@H](CC(N)=O)C(=O)NNC(=O)[C@H](CO)NC(=O)COCCOCCNC1=O

Standard InChI:  InChI=1S/C18H31N7O10/c1-9(27)14-17(32)20-2-3-34-4-5-35-8-13(29)21-11(7-26)16(31)25-24-15(30)10(6-12(19)28)22-18(33)23-14/h9-11,14,26-27H,2-8H2,1H3,(H2,19,28)(H,20,32)(H,21,29)(H,24,30)(H,25,31)(H2,22,23,33)/t9-,10-,11-,14-/m0/s1

Standard InChI Key:  RNLBHYADPZOJMB-RMIALFOJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5278932

   ---

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: 505.49

Molecular Weight (Monoisotopic): 505.2132

AlogP: -5.93

#Rotatable Bonds: 4

Polar Surface Area: 259.54

Molecular Species: NEUTRAL

HBA: 10

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.92

CX Basic pKa: ┄

CX LogP: -6.86

CX LogD: -6.86

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.17

Np Likeness Score: 0.69

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