(2S)-benzyl 2-((((R)-2-amino-2-methyl-3-((4-(4-(p-tolyl)butanoyl)benzyl)oxy)propoxy)(phenoxy)phosphoryl)amino)propanoate

ID: ALA4069697

PubChem CID: 137639194

Max Phase: Preclinical

Molecular Formula: C38H45N2O7P

Molecular Weight: 672.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)COP(=O)(N[C@@H](C)C(=O)OCc3ccccc3)Oc3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C38H45N2O7P/c1-29-17-19-31(20-18-29)13-10-16-36(41)34-23-21-33(22-24-34)25-44-27-38(3,39)28-46-48(43,47-35-14-8-5-9-15-35)40-30(2)37(42)45-26-32-11-6-4-7-12-32/h4-9,11-12,14-15,17-24,30H,10,13,16,25-28,39H2,1-3H3,(H,40,43)/t30-,38+,48?/m0/s1

Standard InChI Key:  ULYWBKFVIGPTLU-ZVAFOHNYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4069697

   ---

Molecule Features

Natural Product: No

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

Calculated Properties

Molecular Weight: 672.76

Molecular Weight (Monoisotopic): 672.2964

AlogP: 7.36

#Rotatable Bonds: 19

Polar Surface Area: 126.18

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.33

CX Basic pKa: 9.49

CX LogP: 6.68

CX LogD: 4.86

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.06

Np Likeness Score: -0.29

References

1. James E, Pertusati F, Brancale A, McGuigan C..  (2017)  Kinase-independent phosphoramidate S1P1 receptor agonist benzyl ether derivatives.,  27  (6): [PMID:28236593] [10.1016/j.bmcl.2017.02.011]

Source

Source(1):

• Scientific Literature