NPASS drugs

Drug Information

Drug ID:	NPD7470
Drug Name:	POL-443
Molecular Formula:	C30H36N4O6
Canonical SMILES:	CC(C[C@@H](C(=N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)O)N=C([C@@H]1CCCN1C(=O)OCc1ccccc1)O)C
Standard InCHI:	"InChI=1S/C30H36N4O6/c1-19(2)15-24(27(35)33-25(29(37)38)16-21-17-31-23-12-7-6-11-22(21)23)32-28(36)26-13-8-14-34(26)30(39)40-18-20-9-4-3-5-10-20/h3-7,9-12,17,19,24-26,31H,8,13-16,18H2,1-2H3,(H,32,36)(H,33,35)(H,37,38)/t24-,25-,26-/m0/s1"
Standard InCHIKey:	LCCDOHWSIHXCRI-GSDHBNRESA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7470

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	101720
0.1-0.2	103542
0.2-0.3	5447
0.3-0.4	943
0.4-0.5	83
0.5-0.6	5
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	0.5714	NPC134065
Remote Similarity	0.5429	NPC54657
Remote Similarity	0.5309	NPC267885
Remote Similarity	0.5149	NPC286484
Remote Similarity	0.5143	NPC293917

Drug Structure

NPD7470 OpenBabel08211712022D 44 47 0 0 1 0 0 0 0 0999 V2000 1.6264 4.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 5.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5302 1.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3962 2.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6641 2.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3962 3.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9428 3.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3277 4.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6483 4.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 3.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6641 3.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5302 3.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 2.9190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2737 4.2859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9865 3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 5.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3222 4.5597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 1.9680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 4.0780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6557 2.3838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 2.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 5.9801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 5.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9914 5.3029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 1.4328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 2.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8699 6.3959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 11 22 2 0 0 0 0 12 23 2 0 0 0 0 13 26 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 31 1 0 0 0 0 24 15 1 1 0 0 0 24 27 1 0 0 0 0 24 32 1 0 0 0 0 25 16 1 6 0 0 0 25 29 1 0 0 0 0 25 33 1 0 0 0 0 26 28 1 1 0 0 0 26 34 1 0 0 0 0 27 33 2 3 0 0 0 27 35 1 0 0 0 0 28 32 2 3 0 0 0 28 36 1 0 0 0 0 29 37 2 0 0 0 0 29 38 1 0 0 0 0 30 34 1 0 0 0 0 30 39 2 0 0 0 0 30 40 1 0 0 0 0 31 41 1 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 38 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013108
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	548.26
ALogP	-1.0406
MLogP	3.66
XLogP	5.977
HDA	10
HBD	4
Rotatable Bonds	18
TPSA	147.81
RO5 Violation	2