NPASS drugs

Drug Information

Drug ID:	NPD7583
Drug Name:	Novobiocin Sodium
Molecular Formula:	C31H36N2O11.Na
Canonical SMILES:	CO[C@@H]1[C@@H](OC(=N)O)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CC=C(C)C)[O-].[Na+]
Standard InCHI:	"InChI=1S/C31H36N2O11.Na/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29;/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37);/q;+1/p-1/t23-,25+,26-,29-;/m1./s1"
Standard InCHIKey:	WWPRGAYLRGSOSU-RNROJPEYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7583

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	60216
0.1-0.2	146255
0.2-0.3	5218
0.3-0.4	7
0.4-0.5	9
0.5-0.6	18
0.6-0.7	5
0.7-0.8	7
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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
High Similarity	1.0	NPC257266
Intermediate Similarity	0.83	NPC68899
Intermediate Similarity	0.83	NPC257728
Intermediate Similarity	0.83	NPC33636
Intermediate Similarity	0.8218	NPC153365
Intermediate Similarity	0.7333	NPC568564
Intermediate Similarity	0.7333	NPC577971
Intermediate Similarity	0.7333	NPC611592
Intermediate Similarity	0.7143	NPC536220
Intermediate Similarity	0.7143	NPC584836
Intermediate Similarity	0.7075	NPC530256
Intermediate Similarity	0.7075	NPC542628
Remote Similarity	0.6818	NPC506771
Remote Similarity	0.6667	NPC486975
Remote Similarity	0.6577	NPC596170
Remote Similarity	0.6545	NPC485253
Remote Similarity	0.6161	NPC519673
Remote Similarity	0.5965	NPC314213
Remote Similarity	0.5965	NPC486976
Remote Similarity	0.5965	NPC503724
Remote Similarity	0.5946	NPC544710
Remote Similarity	0.5946	NPC587152
Remote Similarity	0.5913	NPC315913
Remote Similarity	0.5913	NPC314656
Remote Similarity	0.5872	NPC315298
Remote Similarity	0.5636	NPC574301
Remote Similarity	0.55	NPC315858
Remote Similarity	0.55	NPC545380
Remote Similarity	0.55	NPC592835
Remote Similarity	0.55	NPC609858
Remote Similarity	0.5484	NPC550247
Remote Similarity	0.544	NPC552795
Remote Similarity	0.544	NPC585638
Remote Similarity	0.544	NPC608249
Remote Similarity	0.5417	NPC314025

Drug Structure

NPD7583 OpenBabel08211712022D 50 52 0 0 1 0 0 0 0 0999 V2000 16.0885 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9545 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2224 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0885 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8923 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.2942 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2278 -5.0139 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 15 20 2 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 24 2 0 0 0 0 19 34 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 28 1 0 0 0 0 21 33 1 0 0 0 0 22 35 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 23 36 1 1 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 1 0 0 0 26 31 1 0 0 0 0 26 40 1 6 0 0 0 27 33 1 0 0 0 0 27 37 2 0 0 0 0 28 38 2 0 0 0 0 28 42 1 0 0 0 0 29 41 1 6 0 0 0 29 44 1 0 0 0 0 30 32 2 0 0 0 0 30 39 1 0 0 0 0 30 43 1 0 0 0 0 31 44 1 0 0 0 0 32 46 1 0 0 0 0 33 47 1 0 0 0 0 35 48 1 0 0 0 0 36 49 1 0 0 0 0 39 50 1 0 0 0 0 M CHG 2 34 -1 45 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	611.22
ALogP	0.6813
MLogP	3.44
XLogP	4.956
HDA	10
HBD	5
Rotatable Bonds	20
TPSA	199.92
RO5 Violation	0