(S)-3-(4-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy)-3-2,5,8,11-tetraoxatridecanamidophenyl)-2-(3-(trifluoromethyl)phenylsulfonamido)propanoic acid

ID: ALA1077192

PubChem CID: 44549110

Max Phase: Preclinical

Molecular Formula: C36H45F3N4O10S

Molecular Weight: 782.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2

Standard InChI:  InChI=1S/C36H45F3N4O10S/c1-49-15-16-50-17-18-51-19-20-52-24-33(44)42-30-21-25(9-12-32(30)53-14-4-7-28-11-10-26-5-3-13-40-34(26)41-28)22-31(35(45)46)43-54(47,48)29-8-2-6-27(23-29)36(37,38)39/h2,6,8-12,21,23,31,43H,3-5,7,13-20,22,24H2,1H3,(H,40,41)(H,42,44)(H,45,46)/t31-/m0/s1

Standard InChI Key:  HXCIDANYYUBZDI-HKBQPEDESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1077192

   (2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

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: 782.83

Molecular Weight (Monoisotopic): 782.2808

AlogP: 4.08

#Rotatable Bonds: 23

Polar Surface Area: 183.64

Molecular Species: ACID

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.41

CX Basic pKa: 7.49

CX LogP: 1.64

CX LogD: 1.39

Aromatic Rings: 3

Heavy Atoms: 54

QED Weighted: 0.10

Np Likeness Score: -1.01

References

1. Rerat V, Laurent S, Burtéa C, Driesschaert B, Pourcelle V, Vander Elst L, Muller RN, Marchand-Brynaert J..  (2010)  Ultrasmall particle of iron oxide--RGD peptidomimetic conjugate: synthesis and characterisation.,  20  (6): [PMID:20172716] [10.1016/j.bmcl.2010.01.150]

Source

Source(1):

• Scientific Literature