NPASS drugs

Drug Information

Drug ID:	NPD2702
Drug Name:	Gusperimus Trihydrochloride
Molecular Formula:	C17H37N7O3.ClH
Canonical SMILES:	NCCCNCCCCN=C(C(N=C(CCCCCCNC(=N)N)O)O)O.Cl
Standard InCHI:	InChI=1S/C17H37N7O3.ClH/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20;/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23);1H
Standard InCHIKey:	FODMSVBVCPOQRL-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2702

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	61
0.1-0.2	14197
0.2-0.3	13978
0.3-0.4	1909
0.4-0.5	588
0.5-0.6	147
0.6-0.7	8
0.7-0.8	2
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
Intermediate Similarity	0.7101	NPC216415
Intermediate Similarity	0.7101	NPC476537
Remote Similarity	0.6667	NPC191774
Remote Similarity	0.6329	NPC328457
Remote Similarity	0.6304	NPC216278
Remote Similarity	0.6212	NPC289484
Remote Similarity	0.6212	NPC319709
Remote Similarity	0.6184	NPC278881
Remote Similarity	0.6133	NPC145627
Remote Similarity	0.6	NPC474322
Remote Similarity	0.5974	NPC41429
Remote Similarity	0.5926	NPC476695
Remote Similarity	0.5926	NPC476694
Remote Similarity	0.5926	NPC476696
Remote Similarity	0.5915	NPC270041
Remote Similarity	0.59	NPC314398
Remote Similarity	0.59	NPC239705
Remote Similarity	0.59	NPC314413
Remote Similarity	0.589	NPC8979
Remote Similarity	0.5854	NPC474468
Remote Similarity	0.5842	NPC62845
Remote Similarity	0.5842	NPC322449
Remote Similarity	0.5842	NPC166242
Remote Similarity	0.5842	NPC92874
Remote Similarity	0.5842	NPC189854
Remote Similarity	0.5795	NPC242077
Remote Similarity	0.5789	NPC314510
Remote Similarity	0.5784	NPC10897
Remote Similarity	0.5784	NPC325900
Remote Similarity	0.5775	NPC123814
Remote Similarity	0.575	NPC471418
Remote Similarity	0.575	NPC195165
Remote Similarity	0.5692	NPC319114
Remote Similarity	0.5679	NPC268922
Remote Similarity	0.5679	NPC133183
Remote Similarity	0.5641	NPC226453
Remote Similarity	0.5641	NPC313420
Remote Similarity	0.5641	NPC103130
Remote Similarity	0.5625	NPC240230
Remote Similarity	0.561	NPC473710
Remote Similarity	0.561	NPC475694

Drug Structure

NPD2702 OpenBabel08211702172D 38 36 0 0 1 0 0 0 0 0999 V2000 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -8.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0844 -2.8080 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 8 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 9 18 1 0 0 0 0 10 21 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 2 3 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 3 0 0 0 15 26 1 0 0 0 0 16 24 1 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 23 35 1 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	387.30
ALogP	-4.2731
MLogP	2.23
XLogP	0.003
HDA	10
HBD	8
Rotatable Bonds	23
TPSA	185.36
RO5 Violation	2