NPASS drugs

Drug Information

Drug ID:	NPD3213
Drug Name:	anisperimus
Molecular Formula:	C18H39N7O3
Canonical SMILES:	C[C@H](CCNCCCCN=C(OCC(=NCCCCCCNC(=N)N)O)O)N
Standard InCHI:	InChI=1S/C18H39N7O3/c1-15(19)8-13-22-9-6-7-12-25-18(27)28-14-16(26)23-10-4-2-3-5-11-24-17(20)21/h15,22H,2-14,19H2,1H3,(H,23,26)(H,25,27)(H4,20,21,24)/t15-/m1/s1
Standard InCHIKey:	PZDPVSFZTKORSP-OAHLLOKOSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3213

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	93
0.1-0.2	18377
0.2-0.3	10450
0.3-0.4	1443
0.4-0.5	464
0.5-0.6	51
0.6-0.7	12
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	0.6341	NPC191774
Remote Similarity	0.625	NPC476537
Remote Similarity	0.625	NPC216415
Remote Similarity	0.6061	NPC166242
Remote Similarity	0.6061	NPC92874
Remote Similarity	0.6061	NPC189854
Remote Similarity	0.6061	NPC62845
Remote Similarity	0.6061	NPC322449
Remote Similarity	0.6032	NPC319114
Remote Similarity	0.6	NPC328457
Remote Similarity	0.6	NPC325900
Remote Similarity	0.6	NPC10897
Remote Similarity	0.596	NPC314413
Remote Similarity	0.596	NPC314398
Remote Similarity	0.596	NPC239705
Remote Similarity	0.5873	NPC321202
Remote Similarity	0.5844	NPC278881
Remote Similarity	0.5797	NPC110136
Remote Similarity	0.575	NPC133183
Remote Similarity	0.5714	NPC240230
Remote Similarity	0.5682	NPC242077

Drug Structure

NPD3213 OpenBabel08211702562D 37 36 0 0 1 0 0 0 0 0999 V2000 -6.9282 -6.0000 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 6.0622 -1.5000 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 6.9282 -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 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 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 3.4641 -2.0000 0.0000 C 0 0 0 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -5.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 0.0000 H 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 -0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 1 1 1 0 0 0 15 19 1 0 0 0 0 16 23 2 3 0 0 0 16 26 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 18 25 2 3 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 24 35 1 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005329
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	401.31
ALogP	-3.8595
MLogP	2.34
XLogP	1.3
HDA	10
HBD	7
Rotatable Bonds	24
TPSA	174.36
RO5 Violation	2