(S)-6-amino-2-((S)-2-((2R,3R)-2-amino-3-methylpentanamido)-3-phenylpropanamido)-N-(4-benzoylphenyl)hexanamide

ID: ALA4544648

PubChem CID: 14082554

Max Phase: Preclinical

Molecular Formula: C34H43N5O4

Molecular Weight: 585.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(C(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C34H43N5O4/c1-3-23(2)30(36)34(43)39-29(22-24-12-6-4-7-13-24)33(42)38-28(16-10-11-21-35)32(41)37-27-19-17-26(18-20-27)31(40)25-14-8-5-9-15-25/h4-9,12-15,17-20,23,28-30H,3,10-11,16,21-22,35-36H2,1-2H3,(H,37,41)(H,38,42)(H,39,43)/t23-,28+,29+,30-/m1/s1

Standard InChI Key:  LQCSAVLURRTZMD-UJLGHMMASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4544648

   (2S)-6-amino-2-[[(2S)-2-[[(2R,3R)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-benzoylphenyl)hexanamide

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: 585.75

Molecular Weight (Monoisotopic): 585.3315

AlogP: 3.57

#Rotatable Bonds: 16

Polar Surface Area: 156.41

Molecular Species: BASE

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.08

CX Basic pKa: 10.20

CX LogP: 4.10

CX LogD: 0.63

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.13

Np Likeness Score: -0.14

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