ID: ALA56252

Max Phase: Preclinical

Molecular Formula: C25H30N6O2

Molecular Weight: 446.56

Molecule Type: Small molecule

Representations

Synonyms (2): Phenylalanine Arginine Beta-Naphthylamide | Phenylalanine Arginine-Beta-Naphthylamide
Synonyms from Alternative Forms(2):

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C25H30N6O2/c26-21(15-17-7-2-1-3-8-17)23(32)31-22(11-6-14-29-25(27)28)24(33)30-20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15,26H2,(H,30,33)(H,31,32)(H4,27,28,29)/t21-,22-/m0/s1

Standard InChI Key:  ZNHUFUZDUQRKBB-VXKWHMMOSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 446.56

Molecular Weight (Monoisotopic): 446.2430

AlogP: 2.10

#Rotatable Bonds: 10

Polar Surface Area: 146.12

Molecular Species: BASE

HBA: 4

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.60

CX Basic pKa: 11.89

CX LogP: 1.73

CX LogD: -0.82

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.16

Np Likeness Score: -0.24

References

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Source

Source(1):

• Scientific Literature