Methyl (5-(bis(4-methoxyphenyl)methyl)-3-methylthiophene-2-carbonyl)-L-argininate

ID: ALA4444281

Chembl Id: CHEMBL4444281

PubChem CID: 155516924

Max Phase: Preclinical

Molecular Formula: C28H34N4O5S

Molecular Weight: 538.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](CCCNC(=N)N)NC(=O)c1sc(C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1C

Standard InChI:  InChI=1S/C28H34N4O5S/c1-17-16-23(38-25(17)26(33)32-22(27(34)37-4)6-5-15-31-28(29)30)24(18-7-11-20(35-2)12-8-18)19-9-13-21(36-3)14-10-19/h7-14,16,22,24H,5-6,15H2,1-4H3,(H,32,33)(H4,29,30,31)/t22-/m0/s1

Standard InChI Key:  FLUYOPHITDSDBP-QFIPXVFZSA-N

Alternative Forms

1. Parent:

   

   ALA4444281

   ---

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: 538.67

Molecular Weight (Monoisotopic): 538.2250

AlogP: 3.79

#Rotatable Bonds: 12

Polar Surface Area: 135.76

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 11.93

CX LogP: 4.09

CX LogD: 1.67

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.12

Np Likeness Score: -0.32

References

1. Rowley JA, Reid RC, Poon EKY, Wu KC, Lim J, Lohman RJ, Hamidon JK, Yau MK, Halili MA, Durek T, Iyer A, Fairlie DP..  (2020)  Potent Thiophene Antagonists of Human Complement C3a Receptor with Anti-Inflammatory Activity.,  63  (2): [PMID:31910011] [10.1021/acs.jmedchem.9b00927]

Source

Source(1):

• Scientific Literature