ID: ALA5182207

Max Phase: Preclinical

Molecular Formula: C46H67N9O13S

Molecular Weight: 986.16

Representations

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

Standard InChI:  InChI=1S/C46H67N9O13S/c1-7-28(4)41(46(65)55-22-12-13-30(55)24-37(47)56)54(6)45(64)36(23-27(2)3)53-42(61)29(5)50-43(62)35(26-40(59)60)52-44(63)34(25-38(48)57)51-39(58)16-11-21-49-69(66,67)33-19-17-32(18-20-33)68-31-14-9-8-10-15-31/h8-10,14-15,17-20,27-30,34-36,41,49H,7,11-13,16,21-26H2,1-6H3,(H2,47,56)(H2,48,57)(H,50,62)(H,51,58)(H,52,63)(H,53,61)(H,59,60)/t28-,29-,30-,34-,35-,36-,41-/m0/s1

Standard InChI Key:  HUAZIQKZKFNJLA-YSEMLTDISA-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: 986.16

Molecular Weight (Monoisotopic): 985.4579

AlogP: 0.63

#Rotatable Bonds: 28

Polar Surface Area: 335.90

Molecular Species: ACID

HBA: 12

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.95

CX Basic pKa:

CX LogP: -0.64

CX LogD: -3.83

Aromatic Rings: 2

Heavy Atoms: 69

QED Weighted: 0.05

Np Likeness Score: -0.29

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