ID: ALA4126012

Max Phase: Preclinical

Molecular Formula: C18H13N7O7S2

Molecular Weight: 503.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C18H13N7O7S2/c26-16(11-8-13(24(27)28)10-14(9-11)25(29)30)22-18(33)21-12-2-4-15(5-3-12)34(31,32)23-17-19-6-1-7-20-17/h1-10H,(H,19,20,23)(H2,21,22,26,33)

Standard InChI Key:  YFLSIXOHPPQIJU-UHFFFAOYSA-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: 503.48

Molecular Weight (Monoisotopic): 503.0318

AlogP: 2.22

#Rotatable Bonds: 7

Polar Surface Area: 199.36

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.88

CX Basic pKa:

CX LogP: 2.73

CX LogD: 2.24

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.24

Np Likeness Score: -2.09

References

1. Sajid-Ur-Rehman, Saeed A, Saddique G, Ali Channar P, Ali Larik F, Abbas Q, Hassan M, Raza H, Fattah TA, Seo SY..  (2018)  Synthesis of sulfadiazinyl acyl/aryl thiourea derivatives as calf intestinal alkaline phosphatase inhibitors, pharmacokinetic properties, lead optimization, Lineweaver-Burk plot evaluation and binding analysis.,  26  (12): [PMID:29884581] [10.1016/j.bmc.2018.06.002]

Source

Source(1):

• Scientific Literature