ID: ALA452837

Max Phase: Preclinical

Molecular Formula: C23H29N5O6S2

Molecular Weight: 535.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c(CCCC2(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)SCCCS2)c(=O)[nH]1

Standard InChI:  InChI=1S/C23H29N5O6S2/c24-18-15(20(32)28-22(25)27-18)3-1-10-23(35-11-2-12-36-23)14-6-4-13(5-7-14)19(31)26-16(21(33)34)8-9-17(29)30/h4-7,16H,1-3,8-12H2,(H,26,31)(H,29,30)(H,33,34)(H5,24,25,27,28,32)/t16-/m0/s1

Standard InChI Key:  QWVPZTYSIMAXEN-INIZCTEOSA-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: 535.65

Molecular Weight (Monoisotopic): 535.1559

AlogP: 2.03

#Rotatable Bonds: 11

Polar Surface Area: 201.49

Molecular Species: ACID

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.16

CX Basic pKa:

CX LogP: 1.68

CX LogD: -5.03

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: 0.10

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