ID: ALA453089

Max Phase: Preclinical

Molecular Formula: C20H25N5O7

Molecular Weight: 447.45

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H25N5O7/c21-16-12(18(30)25-20(22)24-16)2-1-3-14(26)10-4-6-11(7-5-10)17(29)23-13(19(31)32)8-9-15(27)28/h4-7,13-14,26H,1-3,8-9H2,(H,23,29)(H,27,28)(H,31,32)(H5,21,22,24,25,30)/t13-,14+/m0/s1

Standard InChI Key:  OGTRQJJZWHQCBC-UONOGXRCSA-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: 447.45

Molecular Weight (Monoisotopic): 447.1754

AlogP: 0.04

#Rotatable Bonds: 11

Polar Surface Area: 221.72

Molecular Species: ACID

HBA: 8

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.16

CX Basic pKa:

CX LogP: -0.44

CX LogD: -7.16

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.24

Np Likeness Score: 0.11

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