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 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	218
0.1-0.2	1031
0.2-0.3	2796
0.3-0.4	6995
0.4-0.5	5957
0.5-0.6	5674
0.6-0.7	6866
0.7-0.8	1346
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	3

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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC257266
High Similarity	0.9946	NPC257728
High Similarity	0.9892	NPC153365
Intermediate Similarity	0.8201	NPC314025
Intermediate Similarity	0.8158	NPC314656
Intermediate Similarity	0.8158	NPC314213
Intermediate Similarity	0.8115	NPC315913
Intermediate Similarity	0.7812	NPC76047
Intermediate Similarity	0.7807	NPC43761
Intermediate Similarity	0.7737	NPC183672
Intermediate Similarity	0.7737	NPC257566
Intermediate Similarity	0.7737	NPC124155
Intermediate Similarity	0.7725	NPC478048
Intermediate Similarity	0.7713	NPC73511
Intermediate Similarity	0.7703	NPC92235
Intermediate Similarity	0.7701	NPC45165
Intermediate Similarity	0.7689	NPC328856
Intermediate Similarity	0.7689	NPC321226
Intermediate Similarity	0.7689	NPC180210
Intermediate Similarity	0.7689	NPC478046
Intermediate Similarity	0.7689	NPC314914
Intermediate Similarity	0.7689	NPC478047
Intermediate Similarity	0.7684	NPC44947
Intermediate Similarity	0.7684	NPC131745
Intermediate Similarity	0.7672	NPC472320
Intermediate Similarity	0.7663	NPC107197
Intermediate Similarity	0.766	NPC313163
Intermediate Similarity	0.766	NPC43638
Intermediate Similarity	0.766	NPC161749
Intermediate Similarity	0.766	NPC258035
Intermediate Similarity	0.766	NPC197896
Intermediate Similarity	0.766	NPC156457
Intermediate Similarity	0.766	NPC23817
Intermediate Similarity	0.7653	NPC316368
Intermediate Similarity	0.7653	NPC284236
Intermediate Similarity	0.7644	NPC179198
Intermediate Similarity	0.7644	NPC66087
Intermediate Similarity	0.7644	NPC278419
Intermediate Similarity	0.7638	NPC469437
Intermediate Similarity	0.7635	NPC83019
Intermediate Similarity	0.7632	NPC47923
Intermediate Similarity	0.7632	NPC303913
Intermediate Similarity	0.7632	NPC101636
Intermediate Similarity	0.7606	NPC127406
Intermediate Similarity	0.7604	NPC294722
Intermediate Similarity	0.7593	NPC172355
Intermediate Similarity	0.7592	NPC190450
Intermediate Similarity	0.7592	NPC298171
Intermediate Similarity	0.7592	NPC259834
Intermediate Similarity	0.7586	NPC204580
Intermediate Similarity	0.7581	NPC170101
Intermediate Similarity	0.7577	NPC5319
Intermediate Similarity	0.7568	NPC103116
Intermediate Similarity	0.7568	NPC100818
Intermediate Similarity	0.7563	NPC325176
Intermediate Similarity	0.7563	NPC67629
Intermediate Similarity	0.7563	NPC79736
Intermediate Similarity	0.7553	NPC95090
Intermediate Similarity	0.7553	NPC470604
Intermediate Similarity	0.7553	NPC27408
Intermediate Similarity	0.7553	NPC470603
Intermediate Similarity	0.7553	NPC99233
Intermediate Similarity	0.7553	NPC470605
Intermediate Similarity	0.7552	NPC121703
Intermediate Similarity	0.7551	NPC309692
Intermediate Similarity	0.7539	NPC477628
Intermediate Similarity	0.7539	NPC259957
Intermediate Similarity	0.7539	NPC195685
Intermediate Similarity	0.7539	NPC216496
Intermediate Similarity	0.7539	NPC129217
Intermediate Similarity	0.7539	NPC477629
Intermediate Similarity	0.7539	NPC224530
Intermediate Similarity	0.7539	NPC270675
Intermediate Similarity	0.7539	NPC48093
Intermediate Similarity	0.7539	NPC159579
Intermediate Similarity	0.7539	NPC85707
Intermediate Similarity	0.7539	NPC472994
Intermediate Similarity	0.7539	NPC210961
Intermediate Similarity	0.7526	NPC473634
Intermediate Similarity	0.7526	NPC470607
Intermediate Similarity	0.7526	NPC249977
Intermediate Similarity	0.7526	NPC138811
Intermediate Similarity	0.7526	NPC22062
Intermediate Similarity	0.7525	NPC267549
Intermediate Similarity	0.7513	NPC84482
Intermediate Similarity	0.7513	NPC7752
Intermediate Similarity	0.7513	NPC63105
Intermediate Similarity	0.7513	NPC206378
Intermediate Similarity	0.7513	NPC475979
Intermediate Similarity	0.7513	NPC169645
Intermediate Similarity	0.7513	NPC295613
Intermediate Similarity	0.7513	NPC139060
Intermediate Similarity	0.7513	NPC72016
Intermediate Similarity	0.7513	NPC17521
Intermediate Similarity	0.7513	NPC473657
Intermediate Similarity	0.7513	NPC170475
Intermediate Similarity	0.75	NPC106625
Intermediate Similarity	0.75	NPC471764
Intermediate Similarity	0.75	NPC83283
Intermediate Similarity	0.75	NPC472876
Intermediate Similarity	0.75	NPC27942
Intermediate Similarity	0.75	NPC87950
Intermediate Similarity	0.75	NPC78021
Intermediate Similarity	0.75	NPC472583
Intermediate Similarity	0.75	NPC108706
Intermediate Similarity	0.75	NPC223701
Intermediate Similarity	0.75	NPC39360
Intermediate Similarity	0.75	NPC211158
Intermediate Similarity	0.75	NPC210003
Intermediate Similarity	0.75	NPC315914
Intermediate Similarity	0.75	NPC7989
Intermediate Similarity	0.75	NPC29763
Intermediate Similarity	0.75	NPC87304
Intermediate Similarity	0.75	NPC143851
Intermediate Similarity	0.75	NPC268950
Intermediate Similarity	0.7487	NPC271270
Intermediate Similarity	0.7487	NPC200708
Intermediate Similarity	0.7487	NPC97285
Intermediate Similarity	0.7487	NPC473623
Intermediate Similarity	0.7487	NPC246469
Intermediate Similarity	0.7487	NPC271479
Intermediate Similarity	0.7487	NPC142860
Intermediate Similarity	0.7486	NPC85624
Intermediate Similarity	0.7474	NPC298666
Intermediate Similarity	0.7474	NPC260504
Intermediate Similarity	0.7474	NPC89809
Intermediate Similarity	0.7474	NPC470606
Intermediate Similarity	0.7474	NPC473512
Intermediate Similarity	0.7474	NPC64425
Intermediate Similarity	0.7474	NPC44931
Intermediate Similarity	0.7474	NPC262222
Intermediate Similarity	0.7474	NPC182634
Intermediate Similarity	0.7474	NPC122809
Intermediate Similarity	0.7474	NPC65003
Intermediate Similarity	0.7474	NPC473278
Intermediate Similarity	0.7474	NPC60966
Intermediate Similarity	0.7474	NPC108831
Intermediate Similarity	0.7474	NPC129827
Intermediate Similarity	0.7474	NPC68592
Intermediate Similarity	0.7473	NPC104172
Intermediate Similarity	0.7473	NPC88886
Intermediate Similarity	0.7463	NPC106700
Intermediate Similarity	0.7462	NPC163165
Intermediate Similarity	0.7462	NPC208668
Intermediate Similarity	0.7461	NPC80068
Intermediate Similarity	0.746	NPC72649
Intermediate Similarity	0.746	NPC97052
Intermediate Similarity	0.746	NPC470681
Intermediate Similarity	0.746	NPC26195
Intermediate Similarity	0.746	NPC39351
Intermediate Similarity	0.746	NPC477958
Intermediate Similarity	0.746	NPC169248
Intermediate Similarity	0.7459	NPC169510
Intermediate Similarity	0.745	NPC475161
Intermediate Similarity	0.745	NPC477860
Intermediate Similarity	0.7449	NPC298778
Intermediate Similarity	0.7449	NPC138990
Intermediate Similarity	0.7449	NPC277532
Intermediate Similarity	0.7449	NPC150767
Intermediate Similarity	0.7449	NPC78734
Intermediate Similarity	0.7449	NPC188815
Intermediate Similarity	0.7449	NPC210808
Intermediate Similarity	0.7449	NPC199079
Intermediate Similarity	0.7449	NPC209550
Intermediate Similarity	0.7449	NPC175429
Intermediate Similarity	0.7448	NPC282169
Intermediate Similarity	0.7447	NPC88484
Intermediate Similarity	0.7447	NPC121001
Intermediate Similarity	0.7447	NPC161881
Intermediate Similarity	0.7447	NPC150123
Intermediate Similarity	0.7447	NPC244583
Intermediate Similarity	0.7447	NPC10807
Intermediate Similarity	0.7447	NPC256141
Intermediate Similarity	0.7447	NPC259182
Intermediate Similarity	0.7447	NPC56232
Intermediate Similarity	0.7447	NPC259767
Intermediate Similarity	0.7446	NPC474044
Intermediate Similarity	0.7436	NPC229729
Intermediate Similarity	0.7435	NPC308265
Intermediate Similarity	0.7435	NPC41121
Intermediate Similarity	0.7435	NPC111929
Intermediate Similarity	0.7435	NPC320283
Intermediate Similarity	0.7435	NPC472459
Intermediate Similarity	0.7435	NPC104677
Intermediate Similarity	0.7424	NPC199533
Intermediate Similarity	0.7424	NPC470454
Intermediate Similarity	0.7424	NPC68381
Intermediate Similarity	0.7423	NPC85751
Intermediate Similarity	0.7423	NPC205824
Intermediate Similarity	0.7423	NPC19240
Intermediate Similarity	0.7423	NPC129264
Intermediate Similarity	0.7421	NPC203500
Intermediate Similarity	0.7421	NPC261866
Intermediate Similarity	0.7421	NPC265480
Intermediate Similarity	0.7421	NPC471787
Intermediate Similarity	0.7421	NPC149368
Intermediate Similarity	0.7421	NPC307938
Intermediate Similarity	0.7421	NPC323593
Intermediate Similarity	0.7411	NPC11847
Intermediate Similarity	0.7411	NPC101399

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
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