(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxo-butanoyl]amino]-3-carboxy-propanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylsulfanyl-butanoyl]pyrrolidine-2-carboxylic acid

ID: ALA5206640

Chembl Id: CHEMBL5206640

PubChem CID: 168297647

Max Phase: Preclinical

Molecular Formula: C43H65N11O16S

Molecular Weight: 1024.12

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O

Standard InChI:  InChI=1S/C43H65N11O16S/c1-5-21(2)35(45)41(67)53-29(20-55)40(66)51-26(15-23-8-10-24(56)11-9-23)37(63)47-19-33(59)50-27(16-31(44)57)39(65)52-28(17-34(60)61)38(64)48-22(3)36(62)46-18-32(58)49-25(12-14-71-4)42(68)54-13-6-7-30(54)43(69)70/h8-11,21-22,25-30,35,55-56H,5-7,12-20,45H2,1-4H3,(H2,44,57)(H,46,62)(H,47,63)(H,48,64)(H,49,58)(H,50,59)(H,51,66)(H,52,65)(H,53,67)(H,60,61)(H,69,70)/t21-,22-,25-,26-,27-,28-,29-,30-,35-/m0/s1

Standard InChI Key:  AYVXZJJETFDCMM-YOHOSCLUSA-N

Alternative Forms

1. Parent:

   

   ALA5206640

   ---

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

Calculated Properties

Molecular Weight: 1024.12

Molecular Weight (Monoisotopic): 1023.4331

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Takeuchi T, Hayashi M, Tamita T, Nomura Y, Kojima N, Mitani A, Takeda T, Hitaka K, Kato Y, Kamitani M, Mima M, Toki H, Ohkubo M, Nozoe A, Kakinuma H..  (2022)  Discovery of Aryloxyphenyl-Heptapeptide Hybrids as Potent and Selective Matrix Metalloproteinase-2 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis.,  65  (12.0): [PMID:35687819] [10.1021/acs.jmedchem.2c00613]

Source

Source(1):

• Scientific Literature