NPASS drugs

Drug Information

Drug ID:	NPD2665
Drug Name:
Molecular Formula:	C17H27Cl2N5
Canonical SMILES:	CCCCCCCCNC(=N)NC(=N)NCc1ccc(c(c1)Cl)Cl
Standard InCHI:	InChI=1S/C17H27Cl2N5/c1-2-3-4-5-6-7-10-22-16(20)24-17(21)23-12-13-8-9-14(18)15(19)11-13/h8-9,11H,2-7,10,12H2,1H3,(H5,20,21,22,23,24)
Standard InCHIKey:	ZZQMUJGZCZTLQD-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2665

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	445
0.1-0.2	6082
0.2-0.3	13467
0.3-0.4	8875
0.4-0.5	1783
0.5-0.6	205
0.6-0.7	28
0.7-0.8	5
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	0.7769	NPC320656
Intermediate Similarity	0.7168	NPC471319
Intermediate Similarity	0.7168	NPC471320
Intermediate Similarity	0.7143	NPC469330
Intermediate Similarity	0.704	NPC125416
Remote Similarity	0.6991	NPC322040
Remote Similarity	0.6942	NPC77294
Remote Similarity	0.6857	NPC12857
Remote Similarity	0.6789	NPC169016
Remote Similarity	0.6783	NPC108339
Remote Similarity	0.6667	NPC471310
Remote Similarity	0.6667	NPC139658
Remote Similarity	0.6518	NPC258046
Remote Similarity	0.6509	NPC271642
Remote Similarity	0.6449	NPC98269
Remote Similarity	0.6449	NPC325662
Remote Similarity	0.6415	NPC98976
Remote Similarity	0.641	NPC7067
Remote Similarity	0.6357	NPC113099
Remote Similarity	0.6356	NPC329430
Remote Similarity	0.625	NPC119677
Remote Similarity	0.619	NPC219246
Remote Similarity	0.619	NPC229235
Remote Similarity	0.6168	NPC122327
Remote Similarity	0.6168	NPC112609
Remote Similarity	0.6168	NPC113000
Remote Similarity	0.6111	NPC276699
Remote Similarity	0.6107	NPC471318
Remote Similarity	0.6106	NPC104070
Remote Similarity	0.6053	NPC133162
Remote Similarity	0.6032	NPC474559
Remote Similarity	0.6031	NPC314141
Remote Similarity	0.6	NPC290638
Remote Similarity	0.5966	NPC470926
Remote Similarity	0.5897	NPC473031
Remote Similarity	0.5873	NPC474430
Remote Similarity	0.5872	NPC299134
Remote Similarity	0.5847	NPC12429
Remote Similarity	0.5816	NPC252794
Remote Similarity	0.5802	NPC313981
Remote Similarity	0.5798	NPC470877
Remote Similarity	0.5798	NPC240134
Remote Similarity	0.5789	NPC231986
Remote Similarity	0.578	NPC244738
Remote Similarity	0.5775	NPC145754
Remote Similarity	0.5753	NPC313352
Remote Similarity	0.575	NPC74936
Remote Similarity	0.575	NPC121872
Remote Similarity	0.575	NPC471307
Remote Similarity	0.575	NPC209764
Remote Similarity	0.575	NPC141139
Remote Similarity	0.575	NPC78041
Remote Similarity	0.575	NPC159178
Remote Similarity	0.5725	NPC326232
Remote Similarity	0.5703	NPC469974
Remote Similarity	0.5612	NPC317564
Remote Similarity	0.561	NPC471309

Drug Structure

NPD2665 OpenBabel08211702172D 29 29 0 0 0 0 0 0 0 0999 V2000 11.2583 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 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 1.7321 -1.0000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -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 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015351
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	371.16
ALogP	-0.5926
MLogP	2.56
XLogP	6.551
HDA	5
HBD	5
Rotatable Bonds	16
TPSA	83.79
RO5 Violation	2