ID: ALA1207607

Max Phase: Phase

Molecular Formula: C44H30N4O12S4

Molecular Weight: 935.01

Molecule Type: Small molecule

Representations

Synonyms (2): Tetraphenylporphine tetrasulfonic acid | NSC-322091
Synonyms from Alternative Forms(2):

Canonical SMILES:  O=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc2C=C4)C=C3)cc1

Standard InChI:  InChI=1S/C44H30N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45-46H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-

Standard InChI Key:  YAVMDSYMZGJNES-LWQDQPMZSA-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: 935.01

Molecular Weight (Monoisotopic): 934.0743

AlogP: 8.31

#Rotatable Bonds: 8

Polar Surface Area: 274.84

Molecular Species: ACID

HBA: 10

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: -1.71

CX Basic pKa: 4.34

CX LogP: -2.30

CX LogD: -1.56

Aromatic Rings: 7

Heavy Atoms: 64

QED Weighted: 0.08

Np Likeness Score: -0.04

References

1. Fukuuchi T, Doh-Ura K, Yoshihara S, Ohta S..  (2006)  Metal complexes with superoxide dismutase-like activity as candidates for anti-prion drug.,  16  (23): [PMID:16987659] [10.1016/j.bmcl.2006.08.115]

2. North EJ, Howard AL, Wanjala IW, Pham TC, Baker DL, Parrill AL..  (2010)  Pharmacophore development and application toward the identification of novel, small-molecule autotaxin inhibitors.,  53  (8): [PMID:20349977] [10.1021/jm901718z]

3. Unpublished dataset, 

Source

Source(2):

• Scientific Literature
• Clinical Candidates