ID: ALA4590424

Max Phase: Preclinical

Molecular Formula: C33H55N9O12

Molecular Weight: 769.85

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO)C(=O)N[C@H](CO)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CO)CN[C@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C33H55N9O12/c1-18(46)27(42-31(52)23(10-11-26(47)48)39-29(50)21(35)16-44)33(54)41-25(17-45)32(53)40-22(9-5-6-12-34)30(51)38-20(15-43)14-37-24(28(36)49)13-19-7-3-2-4-8-19/h2-4,7-8,18,20-25,27,37,43-46H,5-6,9-17,34-35H2,1H3,(H2,36,49)(H,38,51)(H,39,50)(H,40,53)(H,41,54)(H,42,52)(H,47,48)/t18-,20+,21+,22-,23+,24-,25-,27+/m1/s1

Standard InChI Key:  FVUJCAXZCHEMLV-VUZXOJCDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 769.85

Molecular Weight (Monoisotopic): 769.3970

AlogP: -6.22

#Rotatable Bonds: 27

Polar Surface Area: 370.88

Molecular Species: ZWITTERION

HBA: 14

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.10

CX Basic pKa: 20.30

CX LogP: -8.94

CX LogD: -9.68

Aromatic Rings: 1

Heavy Atoms: 54

QED Weighted: 0.04

Np Likeness Score: 0.43

References

1. Wang T, Wu X, Guo C, Zhang K, Xu J, Li Z, Jiang S..  (2019)  Development of Inhibitors of the Programmed Cell Death-1/Programmed Cell Death-Ligand 1 Signaling Pathway.,  62  (4): [PMID:30247903] [10.1021/acs.jmedchem.8b00990]

Source

Source(1):

• Scientific Literature