(S)-3-(3-(20-amino-3,6,9,12,15,18-hexaoxaicosanamido)-4-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy)phenyl)-2-(3-(trifluoromethyl)phenylsulfonamido)propanoic acid

ID: ALA1077191

PubChem CID: 44549224

Max Phase: Preclinical

Molecular Formula: C41H56F3N5O12S

Molecular Weight: 899.98

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C41H56F3N5O12S/c42-41(43,44)32-5-1-7-34(28-32)62(53,54)49-36(40(51)52)27-30-8-11-37(61-14-3-6-33-10-9-31-4-2-13-46-39(31)47-33)35(26-30)48-38(50)29-60-25-24-59-23-22-58-21-20-57-19-18-56-17-16-55-15-12-45/h1,5,7-11,26,28,36,49H,2-4,6,12-25,27,29,45H2,(H,46,47)(H,48,50)(H,51,52)/t36-/m0/s1

Standard InChI Key:  UDGWKAUBGPXUNT-BHVANESWSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1077191

   (2S)-3-[3-[[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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: 899.98

Molecular Weight (Monoisotopic): 899.3598

AlogP: 3.44

#Rotatable Bonds: 31

Polar Surface Area: 228.12

Molecular Species: ZWITTERION

HBA: 14

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.41

CX Basic pKa: 9.33

CX LogP: 0.53

CX LogD: 0.32

Aromatic Rings: 3

Heavy Atoms: 62

QED Weighted: 0.06

Np Likeness Score: -0.80

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