NPASS drugs

Drug Information

Drug ID:	NPD1806
Drug Name:	Doripenem
Molecular Formula:	C15H24N4O6S2
Canonical SMILES:	C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)S[C@@H]1CN[C@@H](C1)CNS(=O)(=O)N)O
Standard InCHI:	InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1
Standard InCHIKey:	AVAACINZEOAHHE-VFZPANTDSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1806

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	57
0.1-0.2	978
0.2-0.3	18122
0.3-0.4	10145
0.4-0.5	1369
0.5-0.6	206
0.6-0.7	12
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

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	0.9107	NPC59249
Remote Similarity	0.6515	NPC288109
Remote Similarity	0.6493	NPC470788
Remote Similarity	0.6393	NPC117829
Remote Similarity	0.6328	NPC471259
Remote Similarity	0.627	NPC188785
Remote Similarity	0.6268	NPC41162
Remote Similarity	0.621	NPC144780
Remote Similarity	0.6176	NPC476155
Remote Similarity	0.6176	NPC17581
Remote Similarity	0.6148	NPC473819
Remote Similarity	0.6131	NPC471261
Remote Similarity	0.6094	NPC471258
Remote Similarity	0.5986	NPC309525
Remote Similarity	0.5942	NPC470300
Remote Similarity	0.5912	NPC475342
Remote Similarity	0.589	NPC120335
Remote Similarity	0.5865	NPC296143
Remote Similarity	0.5857	NPC139867
Remote Similarity	0.5833	NPC247902
Remote Similarity	0.5833	NPC262880
Remote Similarity	0.5827	NPC471257
Remote Similarity	0.5816	NPC315188
Remote Similarity	0.5814	NPC474985
Remote Similarity	0.5811	NPC476158
Remote Similarity	0.5802	NPC471260
Remote Similarity	0.5786	NPC469899
Remote Similarity	0.5735	NPC476875
Remote Similarity	0.5735	NPC147238
Remote Similarity	0.5725	NPC272166
Remote Similarity	0.5725	NPC103391
Remote Similarity	0.5725	NPC472536
Remote Similarity	0.5725	NPC474984
Remote Similarity	0.5694	NPC97580
Remote Similarity	0.5693	NPC474995
Remote Similarity	0.5683	NPC296043
Remote Similarity	0.5683	NPC66007
Remote Similarity	0.5682	NPC80439
Remote Similarity	0.5682	NPC173690
Remote Similarity	0.5682	NPC476877
Remote Similarity	0.5682	NPC279833
Remote Similarity	0.5652	NPC327272
Remote Similarity	0.5643	NPC329216
Remote Similarity	0.5639	NPC64168
Remote Similarity	0.5606	NPC475149
Remote Similarity	0.5606	NPC471097

Drug Structure

NPD1806 OpenBabel08211701082D 33 35 0 0 1 0 0 0 0 0999 V2000 -2.9638 -1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -3.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8773 -1.7163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2035 -4.3183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0388 0.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9807 -3.6890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0852 -2.6944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4865 -1.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7433 -1.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9752 -3.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4646 -1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 1.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0797 -2.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 -5.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6045 -4.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1338 -2.4206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7736 -0.7264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8479 -0.2218 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 2.6261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5828 -5.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7518 -0.5185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 1 1 6 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 2 1 1 0 0 0 7 20 1 0 0 0 0 8 4 1 6 0 0 0 8 17 1 0 0 0 0 9 26 1 6 0 0 0 10 7 1 1 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 19 1 6 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 26 1 0 0 0 0 14 19 1 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 27 1 0 0 0 0 18 31 1 0 0 0 0 20 32 1 0 0 0 0 23 33 1 0 0 0 0 24 27 2 0 0 0 0 25 27 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000778
DrugBank	DB06211
ChEMBL	CHEMBL491571
IUPHAR/BPS
PharmaGKB
KEGG Drug	D03895
PubChem CID	73303
ChEBI	135928
CAS Number

Drug Properties

Molecular Weight	420.11
ALogP	-3.4647
MLogP	1.79
XLogP	-4.179
HDA	10
HBD	5
Rotatable Bonds	12
TPSA	195.74
RO5 Violation	0