(4R)-4-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(3,4-dichloro-2-isopropoxy-phenyl)methylamino]-5-oxo-pentanoic acid

ID: ALA5094958

Chembl Id: CHEMBL5094958

PubChem CID: 156035088

Max Phase: Preclinical

Molecular Formula: C31H40Cl2N4O5

Molecular Weight: 619.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Oc1c(CNC(=O)[C@@H](CCC(=O)O)N2CCC(CCc3ccccc3)N3C[C@H](N)C[C@H]3C2=O)ccc(Cl)c1Cl

Standard InChI:  InChI=1S/C31H40Cl2N4O5/c1-19(2)42-29-21(9-11-24(32)28(29)33)17-35-30(40)25(12-13-27(38)39)36-15-14-23(10-8-20-6-4-3-5-7-20)37-18-22(34)16-26(37)31(36)41/h3-7,9,11,19,22-23,25-26H,8,10,12-18,34H2,1-2H3,(H,35,40)(H,38,39)/t22-,23?,25-,26+/m1/s1

Standard InChI Key:  ZMYGDVYJOWWRQS-HBLKJSOBSA-N

Alternative Forms

1. Parent:

   

   ALA5094958

   ---

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

Calculated Properties

Molecular Weight: 619.59

Molecular Weight (Monoisotopic): 618.2376

AlogP: 4.27

#Rotatable Bonds: 12

Polar Surface Area: 125.20

Molecular Species: ZWITTERION

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.69

CX Basic pKa: 9.37

CX LogP: 1.42

CX LogD: 1.42

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.32

Np Likeness Score: -0.36

References

1.  (2021)  Cyclic trex1 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data