(4S,7S,10S,13S,16S)-10-(2-Aminoethyl)-16-(2-amino-2-oxoethyl)-4-[(2S)-2-(2-amino-2-oxoethyl)pyrrolidine-1-carbonyl]-13-(carboxymethyl)-5-methyl-7-(2-methylpropyl)-6,9,12,15,18-pentaoxo-21-[(4-phenoxybenzene-1-sulfonyl)amino]-5,8,11,14,17-pentaazahenicosan-1-oic acid

ID: ALA5185612

Chembl Id: CHEMBL5185612

PubChem CID: 168282632

Max Phase: Preclinical

Molecular Formula: C46H66N10O15S

Molecular Weight: 1031.16

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O

Standard InChI:  InChI=1S/C46H66N10O15S/c1-27(2)23-35(45(67)55(3)36(17-18-40(60)61)46(68)56-22-8-9-28(56)24-37(48)57)54-42(64)32(19-20-47)52-44(66)34(26-41(62)63)53-43(65)33(25-38(49)58)51-39(59)12-7-21-50-72(69,70)31-15-13-30(14-16-31)71-29-10-5-4-6-11-29/h4-6,10-11,13-16,27-28,32-36,50H,7-9,12,17-26,47H2,1-3H3,(H2,48,57)(H2,49,58)(H,51,59)(H,52,66)(H,53,65)(H,54,64)(H,60,61)(H,62,63)/t28-,32-,33-,34-,35-,36-/m0/s1

Standard InChI Key:  PPLPLBVUEJOBPI-QZCIJFHVSA-N

Alternative Forms

1. Parent:

   

   ALA5185612

   ---

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: 1031.16

Molecular Weight (Monoisotopic): 1030.4430

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:

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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