ID: ALA5276260

Max Phase: Preclinical

Molecular Formula: C41H60N8O12

Molecular Weight: 856.98

Representations

Canonical SMILES:  C/C=C1/C(=O)N[C@H](OC(=O)O)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@H](OC(=O)O)CCC(=O)N1C

Standard InChI:  InChI=1S/C41H60N8O12/c1-8-30-37(54)48-38(61-41(57)58)26(5)35(52)46-29(15-12-20-44-39(42)43)36(53)45-28(25(4)34(51)47-32(60-40(55)56)18-19-33(50)49(30)6)17-16-23(2)21-24(3)31(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-29,31-32,38H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,30-8-/t24-,25-,26+,28-,29-,31-,32+,38+/m0/s1

Standard InChI Key:  ANNIBGOIPJKPQC-MLHFWINUSA-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: 856.98

Molecular Weight (Monoisotopic): 856.4331

AlogP: 2.32

#Rotatable Bonds: 13

Polar Surface Area: 300.90

Molecular Species: ZWITTERION

HBA: 11

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.01

CX Basic pKa: 11.82

CX LogP: 0.33

CX LogD: -0.23

Aromatic Rings: 1

Heavy Atoms: 61

QED Weighted: 0.03

Np Likeness Score: 0.99

References

1. Zhang Q, Fan Z, Zhang L, You Q, Wang L..  (2021)  Strategies for Targeting Serine/Threonine Protein Phosphatases with Small Molecules in Cancer.,  64  (13.0): [PMID:34156850] [10.1021/acs.jmedchem.1c00631]

Source

Source(1):

• Scientific Literature