ID: ALA5173541

Max Phase: Preclinical

Molecular Formula: C18H31N7O10

Molecular Weight: 505.49

Representations

Canonical SMILES:  CC(O)[C@@H]1NC(=O)CCOCCOCCNC(=O)[C@H](CO)NC(=O)N[C@H](C(N)=O)C(=O)NNC1=O

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

Standard InChI Key:  RMWCAKFLNYBNPK-NVGGHRTCSA-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: 505.49

Molecular Weight (Monoisotopic): 505.2132

AlogP: -5.93

#Rotatable Bonds: 3

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: 9.85

CX Basic pKa:

CX LogP: -6.55

CX LogD: -6.55

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.16

Np Likeness Score: 0.60

References

1. Pan C, Yang H, Lu Y, Hu S, Wu Y, He Q, Dong X..  (2021)  Recent advance of peptide-based molecules and nonpeptidic small-molecules modulating PD-1/PD-L1 protein-protein interaction or targeting PD-L1 protein degradation.,  213  [PMID:33454550] [10.1016/j.ejmech.2021.113170]

Source

Source(1):

• Scientific Literature