(2S,4R)-4-tert-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

ID: ALA4643679

Chembl Id: CHEMBL4643679

PubChem CID: 156017630

Max Phase: Preclinical

Molecular Formula: C24H29NO5

Molecular Weight: 411.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC(C)(C)C

Standard InChI:  InChI=1S/C24H29NO5/c1-15(30-24(2,3)4)13-21(22(26)27)25-23(28)29-14-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,15,20-21H,13-14H2,1-4H3,(H,25,28)(H,26,27)/t15-,21+/m1/s1

Standard InChI Key:  ZOICKZDVMXGKID-VFNWGFHPSA-N

Alternative Forms

1. Parent:

   

   ALA4643679

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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: 411.50

Molecular Weight (Monoisotopic): 411.2046

AlogP: 4.57

#Rotatable Bonds: 7

Polar Surface Area: 84.86

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.95

CX Basic pKa: ┄

CX LogP: 4.17

CX LogD: 0.99

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.70

Np Likeness Score: -0.14

References

1. Dubois L, Pietrancosta N, Cabaye A, Fanget I, Debacker C, Gilormini PA, Dansette PM, Dairou J, Biot C, Froissart R, Goupil-Lamy A, Bertrand HO, Acher FC, McCort-Tranchepain I, Gasnier B, Anne C..  (2020)  Amino Acids Bearing Aromatic or Heteroaromatic Substituents as a New Class of Ligands for the Lysosomal Sialic Acid Transporter Sialin.,  63  (15): [PMID:32608236] [10.1021/acs.jmedchem.9b02119]

Source

Source(1):

• Scientific Literature