ethyl 5-(4-((S)-3-(4-(2H-tetrazol-5-yl)phenylamino)-2-((1r,4S)-4-(aminomethyl)cyclohexanecarboxamido)-3-oxopropyl)phenyl)-6-methylpicolinate

ID: ALA4541084

PubChem CID: 91667569

Max Phase: Preclinical

Molecular Formula: C33H38N8O4

Molecular Weight: 610.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ccc(-c2ccc(C[C@H](NC(=O)[C@H]3CC[C@H](CN)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)c(C)n1

Standard InChI:  InChI=1S/C33H38N8O4/c1-3-45-33(44)28-17-16-27(20(2)35-28)23-8-4-21(5-9-23)18-29(37-31(42)25-10-6-22(19-34)7-11-25)32(43)36-26-14-12-24(13-15-26)30-38-40-41-39-30/h4-5,8-9,12-17,22,25,29H,3,6-7,10-11,18-19,34H2,1-2H3,(H,36,43)(H,37,42)(H,38,39,40,41)/t22-,25-,29-/m0/s1

Standard InChI Key:  MVYPPJBYNQHFFT-HTLVZCCDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4541084

   ethyl 5-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-methylpyridine-2-carboxylate

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: 610.72

Molecular Weight (Monoisotopic): 610.3016

AlogP: 3.84

#Rotatable Bonds: 11

Polar Surface Area: 177.87

Molecular Species: ZWITTERION

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.94

CX Basic pKa: 10.22

CX LogP: 2.62

CX LogD: 2.61

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.18

Np Likeness Score: -1.10

References

1. Steinmetzer T, Pilgram O, Wenzel BM, Wiedemeyer SJA..  (2020)  Fibrinolysis Inhibitors: Potential Drugs for the Treatment and Prevention of Bleeding.,  63  (4): [PMID:31658420] [10.1021/acs.jmedchem.9b01060]

Source

Source(1):

• Scientific Literature