NPASS drugs

Drug Information

Drug ID:	NPD1894
Drug Name:	Plasminogen activator inhibitors, Corvas
Molecular Formula:	C16H13I3O3
Canonical SMILES:	OC(=O)CCc1cc(I)c(c(c1)I)OCc1ccc(cc1)I
Standard InCHI:	InChI=1S/C16H13I3O3/c17-12-4-1-10(2-5-12)9-22-16-13(18)7-11(8-14(16)19)3-6-15(20)21/h1-2,4-5,7-8H,3,6,9H2,(H,20,21)
Standard InCHIKey:	KPVVTMHSQDPESM-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1894

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	179
0.1-0.2	991
0.2-0.3	2297
0.3-0.4	6638
0.4-0.5	7046
0.5-0.6	3538
0.6-0.7	8531
0.7-0.8	1624
0.8-0.85	42
0.85-0.9	3
0.9-0.95	1
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9204	NPC51345
High Similarity	0.8729	NPC264976
High Similarity	0.8673	NPC234639
High Similarity	0.8509	NPC259554
Intermediate Similarity	0.8413	NPC241354
Intermediate Similarity	0.8407	NPC1065
Intermediate Similarity	0.8376	NPC109241
Intermediate Similarity	0.8333	NPC293424
Intermediate Similarity	0.8319	NPC19290
Intermediate Similarity	0.8319	NPC128249

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Drug Structure

NPD1894 OpenBabel08211701392D 23 24 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 2 0 0 0 0 2 5 2 0 0 0 0 2 10 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 12 2 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007594
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	633.80
ALogP	3.9752
MLogP	2.56
XLogP	6.116
HDA	2
HBD	1
Rotatable Bonds	10
TPSA	46.53
RO5 Violation	1