NPASS drugs

Drug Information

Drug ID:	NPD4831
Drug Name:	Netilmicin
Molecular Formula:	C21H41N5O7
Canonical SMILES:	CCN[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)O)O[C@H]1OC(=CC[C@H]1N)CN
Standard InCHI:	"InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1"
Standard InCHIKey:	CIDUJQMULVCIBT-MQDUPKMGSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4831

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	90188
0.1-0.2	120894
0.2-0.3	608
0.3-0.4	14
0.4-0.5	12
0.5-0.6	22
0.6-0.7	0
0.7-0.8	1
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.873	NPC611978
Intermediate Similarity	0.791	NPC603234
Remote Similarity	0.5833	NPC478575
Remote Similarity	0.5833	NPC603519
Remote Similarity	0.5679	NPC582908
Remote Similarity	0.5676	NPC611696
Remote Similarity	0.5616	NPC155631
Remote Similarity	0.5616	NPC56298
Remote Similarity	0.5616	NPC512868
Remote Similarity	0.5616	NPC604390
Remote Similarity	0.5556	NPC560104
Remote Similarity	0.5455	NPC487424
Remote Similarity	0.5455	NPC606748
Remote Similarity	0.5405	NPC38701
Remote Similarity	0.5405	NPC522166
Remote Similarity	0.5405	NPC528690
Remote Similarity	0.5405	NPC539326
Remote Similarity	0.5405	NPC603866
Remote Similarity	0.5405	NPC606016
Remote Similarity	0.5405	NPC609441
Remote Similarity	0.527	NPC605029
Remote Similarity	0.525	NPC471628
Remote Similarity	0.525	NPC611641
Remote Similarity	0.5128	NPC567476

Drug Structure

NPD4831 OpenBabel08211705272D 44 46 0 0 1 0 0 0 0 0999 V2000 -2.5428 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 -2.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 -3.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3904 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 1.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 2.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 2.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 3.4255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6952 2.9362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5428 1.4681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8476 1.4681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8476 -1.4681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8476 2.4468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6952 0.9787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.9574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6952 2.9362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8476 -0.4894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8476 -1.4681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3904 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 4.4043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 3.9149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3904 0.9787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 -1.9574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8263 -1.4681 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 1.6952 1.9574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 3.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 0.4894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 -0.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 4.8936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 4.8936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 4.4043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 4.4043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 -3.4255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 1.4681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 1.4681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 -2.9362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3157 -2.3157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 21 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 19 1 0 0 0 0 11 23 1 6 0 0 0 12 16 1 0 0 0 0 12 24 1 6 0 0 0 13 17 1 0 0 0 0 13 26 1 6 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 6 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 15 28 1 1 0 0 0 16 32 1 1 0 0 0 17 33 1 1 0 0 0 18 21 1 6 0 0 0 18 25 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 6 0 0 0 20 30 1 0 0 0 0 20 33 1 1 0 0 0 21 2 1 1 0 0 0 21 29 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000404
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	441306
ChEBI
CAS Number

Drug Properties

Molecular Weight	475.3
ALogP	-4.6052
MLogP	2.45
XLogP	-2.815
HDA	12
HBD	8
Rotatable Bonds	17
TPSA	199.73
RO5 Violation	2