NPASS drugs

Drug Information

Drug ID:	NPD5382
Drug Name:	teglicar
Molecular Formula:	C22H45N3O3
Canonical SMILES:	CCCCCCCCCCCCCCN=C(N[C@@H](C[N+](C)(C)C)CC(=O)O)[O-]
Standard InCHI:	InChI=1S/C22H45N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(28)24-20(18-21(26)27)19-25(2,3)4/h20H,5-19H2,1-4H3,(H2-,23,24,26,27,28)/t20-/m1/s1
Standard InCHIKey:	BMZYTDRMCBZVNH-HXUWFJFHSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5382

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	53
0.1-0.2	13296
0.2-0.3	14513
0.3-0.4	2244
0.4-0.5	598
0.5-0.6	159
0.6-0.7	27
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
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
Remote Similarity	0.697	NPC202525
Remote Similarity	0.6923	NPC17244
Remote Similarity	0.6912	NPC10915
Remote Similarity	0.6782	NPC304454
Remote Similarity	0.6706	NPC199072
Remote Similarity	0.6623	NPC133183
Remote Similarity	0.6618	NPC245768
Remote Similarity	0.6575	NPC118429
Remote Similarity	0.6533	NPC278881
Remote Similarity	0.6494	NPC81647
Remote Similarity	0.6479	NPC278209
Remote Similarity	0.6447	NPC325534
Remote Similarity	0.6351	NPC322206
Remote Similarity	0.6264	NPC304455
Remote Similarity	0.625	NPC328457
Remote Similarity	0.6184	NPC103130
Remote Similarity	0.6184	NPC226453
Remote Similarity	0.6164	NPC176164
Remote Similarity	0.6164	NPC189301
Remote Similarity	0.6133	NPC273037
Remote Similarity	0.6087	NPC110136
Remote Similarity	0.6081	NPC476537
Remote Similarity	0.6081	NPC216415
Remote Similarity	0.6081	NPC254541
Remote Similarity	0.6042	NPC3604
Remote Similarity	0.6026	NPC327985
Remote Similarity	0.6	NPC177191
Remote Similarity	0.5979	NPC472736
Remote Similarity	0.5974	NPC57420
Remote Similarity	0.5882	NPC315780
Remote Similarity	0.5876	NPC471257
Remote Similarity	0.5867	NPC320598
Remote Similarity	0.5814	NPC191774
Remote Similarity	0.5789	NPC143722
Remote Similarity	0.5743	NPC471258
Remote Similarity	0.5692	NPC66043
Remote Similarity	0.5679	NPC470110
Remote Similarity	0.5676	NPC38463
Remote Similarity	0.5663	NPC306973
Remote Similarity	0.5658	NPC321536
Remote Similarity	0.5658	NPC316826
Remote Similarity	0.5658	NPC327748
Remote Similarity	0.5658	NPC321468
Remote Similarity	0.5658	NPC317143
Remote Similarity	0.5634	NPC50457
Remote Similarity	0.5616	NPC316889
Remote Similarity	0.5616	NPC321118
Remote Similarity	0.561	NPC322274
Remote Similarity	0.56	NPC318260
Remote Similarity	0.56	NPC317147

Drug Structure

NPD5382 OpenBabel08211706322D 30 29 0 0 1 0 0 0 0 0999 V2000 11.5000 -9.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -8.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.4641 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7321 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 1 5 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 18 1 1 0 0 0 20 24 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 23 2 3 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 27 30 1 0 0 0 0 M CHG 2 25 1 28 -1 M END $$$$

External Identifiers

TTD	DIB008002
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	399.35
ALogP	-5.7504
MLogP	3.22
XLogP	6.309
HDA	5
HBD	2
Rotatable Bonds	25
TPSA	84.75
RO5 Violation	2