NPASS drugs

Drug Information

Drug ID:	NPD7585
Drug Name:	Novobiocin
Molecular Formula:	C31H36N2O11
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
Standard InCHI:	InChI=1S/C31H36N2O11/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)/t23-,25+,26-,29-/m1/s1
Standard InCHIKey:	YJQPYGGHQPGBLI-KGSXXDOSSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7585

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	225
0.1-0.2	1042
0.2-0.3	2850
0.3-0.4	7104
0.4-0.5	5751
0.5-0.6	5588
0.6-0.7	6799
0.7-0.8	1524
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	NPC257728
High Similarity	0.9946	NPC257266
High Similarity	0.9839	NPC153365
Intermediate Similarity	0.8254	NPC314025
Intermediate Similarity	0.8115	NPC314213
Intermediate Similarity	0.8115	NPC314656
Intermediate Similarity	0.8073	NPC315913
Intermediate Similarity	0.7865	NPC76047
Intermediate Similarity	0.7789	NPC257566
Intermediate Similarity	0.7789	NPC124155
Intermediate Similarity	0.7789	NPC183672
Intermediate Similarity	0.7773	NPC478048
Intermediate Similarity	0.7766	NPC73511
Intermediate Similarity	0.7766	NPC43761
Intermediate Similarity	0.7737	NPC44947
Intermediate Similarity	0.7737	NPC131745
Intermediate Similarity	0.7736	NPC478047
Intermediate Similarity	0.7736	NPC314914
Intermediate Similarity	0.7736	NPC478046
Intermediate Similarity	0.7736	NPC321226
Intermediate Similarity	0.7736	NPC328856
Intermediate Similarity	0.7736	NPC180210
Intermediate Similarity	0.7725	NPC472320
Intermediate Similarity	0.7713	NPC197896
Intermediate Similarity	0.7713	NPC161749
Intermediate Similarity	0.7713	NPC43638
Intermediate Similarity	0.7713	NPC258035
Intermediate Similarity	0.7713	NPC23817
Intermediate Similarity	0.7713	NPC313163
Intermediate Similarity	0.7713	NPC156457
Intermediate Similarity	0.77	NPC284236
Intermediate Similarity	0.77	NPC316368
Intermediate Similarity	0.7696	NPC66087
Intermediate Similarity	0.7696	NPC278419
Intermediate Similarity	0.7696	NPC179198
Intermediate Similarity	0.7688	NPC469437
Intermediate Similarity	0.7685	NPC83019
Intermediate Similarity	0.7684	NPC101636
Intermediate Similarity	0.7684	NPC303913
Intermediate Similarity	0.7684	NPC47923
Intermediate Similarity	0.7667	NPC92235
Intermediate Similarity	0.766	NPC127406
Intermediate Similarity	0.766	NPC45165
Intermediate Similarity	0.7656	NPC294722
Intermediate Similarity	0.7644	NPC259834
Intermediate Similarity	0.7644	NPC298171
Intermediate Similarity	0.7644	NPC190450
Intermediate Similarity	0.7635	NPC204580
Intermediate Similarity	0.7635	NPC172355
Intermediate Similarity	0.7629	NPC5319
Intermediate Similarity	0.7628	NPC170101
Intermediate Similarity	0.7622	NPC103116
Intermediate Similarity	0.7622	NPC100818
Intermediate Similarity	0.7622	NPC107197
Intermediate Similarity	0.7614	NPC79736
Intermediate Similarity	0.7614	NPC67629
Intermediate Similarity	0.7606	NPC470604
Intermediate Similarity	0.7606	NPC27408
Intermediate Similarity	0.7606	NPC95090
Intermediate Similarity	0.7606	NPC99233
Intermediate Similarity	0.7606	NPC470605
Intermediate Similarity	0.7606	NPC470603
Intermediate Similarity	0.7604	NPC121703
Intermediate Similarity	0.7602	NPC309692
Intermediate Similarity	0.7592	NPC216496
Intermediate Similarity	0.7592	NPC477628
Intermediate Similarity	0.7592	NPC477629
Intermediate Similarity	0.7592	NPC129217
Intermediate Similarity	0.7592	NPC472994
Intermediate Similarity	0.7592	NPC195685
Intermediate Similarity	0.7592	NPC85707
Intermediate Similarity	0.7592	NPC224530
Intermediate Similarity	0.7592	NPC159579
Intermediate Similarity	0.7592	NPC210961
Intermediate Similarity	0.7592	NPC270675
Intermediate Similarity	0.7592	NPC48093
Intermediate Similarity	0.7592	NPC259957
Intermediate Similarity	0.7579	NPC473634
Intermediate Similarity	0.7579	NPC22062
Intermediate Similarity	0.7579	NPC470607
Intermediate Similarity	0.7579	NPC138811
Intermediate Similarity	0.7577	NPC249977
Intermediate Similarity	0.7576	NPC267549
Intermediate Similarity	0.7566	NPC170475
Intermediate Similarity	0.7566	NPC206378
Intermediate Similarity	0.7565	NPC475979
Intermediate Similarity	0.7565	NPC72016
Intermediate Similarity	0.7565	NPC7752
Intermediate Similarity	0.7565	NPC139060
Intermediate Similarity	0.7563	NPC63105
Intermediate Similarity	0.7563	NPC84482
Intermediate Similarity	0.7563	NPC169645
Intermediate Similarity	0.7553	NPC108706
Intermediate Similarity	0.7553	NPC223701
Intermediate Similarity	0.7553	NPC106625
Intermediate Similarity	0.7553	NPC211158
Intermediate Similarity	0.7553	NPC143851
Intermediate Similarity	0.7553	NPC7989
Intermediate Similarity	0.7553	NPC78021
Intermediate Similarity	0.7553	NPC210003
Intermediate Similarity	0.7553	NPC83283
Intermediate Similarity	0.7553	NPC87304
Intermediate Similarity	0.7553	NPC29763
Intermediate Similarity	0.7553	NPC39360
Intermediate Similarity	0.7553	NPC472583
Intermediate Similarity	0.7553	NPC268950
Intermediate Similarity	0.7552	NPC472876
Intermediate Similarity	0.7552	NPC27942
Intermediate Similarity	0.7545	NPC315914
Intermediate Similarity	0.7539	NPC246469
Intermediate Similarity	0.7539	NPC271270
Intermediate Similarity	0.7539	NPC271479
Intermediate Similarity	0.7539	NPC142860
Intermediate Similarity	0.7539	NPC200708
Intermediate Similarity	0.7539	NPC97285
Intermediate Similarity	0.7539	NPC473623
Intermediate Similarity	0.7526	NPC262222
Intermediate Similarity	0.7526	NPC89809
Intermediate Similarity	0.7526	NPC64425
Intermediate Similarity	0.7526	NPC60966
Intermediate Similarity	0.7526	NPC182634
Intermediate Similarity	0.7526	NPC473512
Intermediate Similarity	0.7526	NPC298666
Intermediate Similarity	0.7526	NPC108831
Intermediate Similarity	0.7526	NPC129827
Intermediate Similarity	0.7526	NPC260504
Intermediate Similarity	0.7526	NPC122809
Intermediate Similarity	0.7526	NPC470606
Intermediate Similarity	0.7526	NPC44931
Intermediate Similarity	0.7526	NPC68592
Intermediate Similarity	0.7526	NPC65003
Intermediate Similarity	0.7526	NPC473278
Intermediate Similarity	0.7525	NPC325176
Intermediate Similarity	0.7513	NPC39351
Intermediate Similarity	0.7513	NPC477958
Intermediate Similarity	0.7513	NPC72649
Intermediate Similarity	0.7513	NPC26195
Intermediate Similarity	0.7513	NPC470681
Intermediate Similarity	0.7513	NPC208668
Intermediate Similarity	0.7513	NPC80068
Intermediate Similarity	0.7513	NPC169248
Intermediate Similarity	0.7513	NPC163165
Intermediate Similarity	0.7513	NPC97052
Intermediate Similarity	0.7512	NPC106700
Intermediate Similarity	0.75	NPC161881
Intermediate Similarity	0.75	NPC150767
Intermediate Similarity	0.75	NPC10807
Intermediate Similarity	0.75	NPC475161
Intermediate Similarity	0.75	NPC209550
Intermediate Similarity	0.75	NPC88484
Intermediate Similarity	0.75	NPC199079
Intermediate Similarity	0.75	NPC282169
Intermediate Similarity	0.75	NPC210808
Intermediate Similarity	0.75	NPC188815
Intermediate Similarity	0.75	NPC244583
Intermediate Similarity	0.75	NPC259767
Intermediate Similarity	0.75	NPC298778
Intermediate Similarity	0.75	NPC259182
Intermediate Similarity	0.75	NPC277532
Intermediate Similarity	0.75	NPC477860
Intermediate Similarity	0.75	NPC150123
Intermediate Similarity	0.75	NPC175429
Intermediate Similarity	0.75	NPC121001
Intermediate Similarity	0.75	NPC138990
Intermediate Similarity	0.75	NPC78734
Intermediate Similarity	0.75	NPC256141
Intermediate Similarity	0.75	NPC56232
Intermediate Similarity	0.7487	NPC104677
Intermediate Similarity	0.7487	NPC229729
Intermediate Similarity	0.7487	NPC472459
Intermediate Similarity	0.7487	NPC41121
Intermediate Similarity	0.7487	NPC308265
Intermediate Similarity	0.7487	NPC320283
Intermediate Similarity	0.7487	NPC111929
Intermediate Similarity	0.7475	NPC470454
Intermediate Similarity	0.7475	NPC68381
Intermediate Similarity	0.7475	NPC199533
Intermediate Similarity	0.7474	NPC323593
Intermediate Similarity	0.7474	NPC471787
Intermediate Similarity	0.7474	NPC129264
Intermediate Similarity	0.7474	NPC19240
Intermediate Similarity	0.7474	NPC149368
Intermediate Similarity	0.7474	NPC307938
Intermediate Similarity	0.7474	NPC17521
Intermediate Similarity	0.7474	NPC203500
Intermediate Similarity	0.7474	NPC261866
Intermediate Similarity	0.7474	NPC473657
Intermediate Similarity	0.7474	NPC265480
Intermediate Similarity	0.7474	NPC295613
Intermediate Similarity	0.7474	NPC205824
Intermediate Similarity	0.7474	NPC85751
Intermediate Similarity	0.7462	NPC137871
Intermediate Similarity	0.7462	NPC235575
Intermediate Similarity	0.7462	NPC217822
Intermediate Similarity	0.7462	NPC9002
Intermediate Similarity	0.7462	NPC221288
Intermediate Similarity	0.7462	NPC257011
Intermediate Similarity	0.7462	NPC256760
Intermediate Similarity	0.7462	NPC101399
Intermediate Similarity	0.7462	NPC11847

Drug Structure

NPD7585 OpenBabel08211712022D 50 53 0 0 1 0 0 0 0 0999 V2000 -12.9904 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8564 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.5000 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 -12.1244 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 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 -9.5263 -3.5000 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 -9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 -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 -10.3923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -2.0000 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 -10.3923 -3.0000 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 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 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 -0.0000 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 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 1.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 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 2.5981 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 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 45 1 0 0 0 0 33 46 1 0 0 0 0 34 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 END $$$$

External Identifiers

TTD	DAP001002
DrugBank	DB01051
ChEMBL	CHEMBL36506
IUPHAR/BPS
PharmaGKB	PA164768819
KEGG Drug
PubChem CID
ChEBI	28368
CAS Number	303-81-1

Drug Properties

Molecular Weight	612.23
ALogP	1.0151
MLogP	3.44
XLogP	4.956
HDA	10
HBD	6
Rotatable Bonds	20
TPSA	197.09
RO5 Violation	1