NPASS drugs

Drug Information

Drug ID:	NPD2876
Drug Name:	Ib-Meca
Molecular Formula:	C18H19IN6O4
Canonical SMILES:	CN=C([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1cccc(c1)I)O
Standard InCHI:	"InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1"
Standard InCHIKey:	HUJXGQILHAUCCV-MOROJQBDSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2876

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	123992
0.1-0.2	86691
0.2-0.3	701
0.3-0.4	264
0.4-0.5	88
0.5-0.6	4
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.5882	NPC250178
Remote Similarity	0.5882	NPC604295
Remote Similarity	0.5618	NPC584312
Remote Similarity	0.5122	NPC7092

Drug Structure

NPD2876 OpenBabel08211702562D 33 36 0 0 1 0 0 0 0 0999 V2000 -2.9508 0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 -2.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 -2.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4582 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4582 -2.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 1.0827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3364 1.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8601 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3242 -2.5477 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.6418 -0.4307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 0.9523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 -0.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 -0.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 1.9305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 1.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 1.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 2.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 -1.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 1.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 3.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0238 -2.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 7 22 2 0 0 0 0 7 23 1 0 0 0 0 8 24 2 0 0 0 0 8 25 1 0 0 0 0 10 19 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 1 0 0 0 13 18 1 0 0 0 0 13 27 1 1 0 0 0 14 17 1 6 0 0 0 14 29 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 16 25 1 0 0 0 0 17 20 2 3 0 0 0 17 28 1 0 0 0 0 18 25 1 6 0 0 0 18 29 1 0 0 0 0 21 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000764
DrugBank	DB05511
ChEMBL	CHEMBL119709
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	123683
ChEBI	73286
CAS Number	152918-18-8

Drug Properties

Molecular Weight	510.05
ALogP	-0.4915
MLogP	2.23
XLogP	2.021
HDA	10
HBD	4
Rotatable Bonds	10
TPSA	137.91
RO5 Violation	0