ID: ALA451818

Max Phase: Preclinical

Molecular Formula: C22H24F3N5O7

Molecular Weight: 527.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1

Standard InChI:  InChI=1S/C22H24F3N5O7/c23-22(24,25)16(33)12(2-1-3-13-17(26)29-21(27)30-19(13)35)10-4-6-11(7-5-10)18(34)28-14(20(36)37)8-9-15(31)32/h4-7,12,14H,1-3,8-9H2,(H,28,34)(H,31,32)(H,36,37)(H5,26,27,29,30,35)/t12?,14-/m0/s1

Standard InChI Key:  GMLVQBYTPQKEQF-PYMCNQPYSA-N

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

Properties

Molecular Weight: 527.46

Molecular Weight (Monoisotopic): 527.1628

AlogP: 1.22

#Rotatable Bonds: 12

Polar Surface Area: 218.56

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.25

CX Basic pKa:

CX LogP: 1.47

CX LogD: -5.18

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -0.09

References

1. DeMartino JK, Hwang I, Connelly S, Wilson IA, Boger DL..  (2008)  Asymmetric synthesis of inhibitors of glycinamide ribonucleotide transformylase.,  51  (17): [PMID:18686942] [10.1021/jm800555h]

Source

Source(1):

• Scientific Literature