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

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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

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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