NPASS drugs

Drug Information

Drug ID:	NPD1338
Drug Name:
Molecular Formula:	C14H18Cl3N5O2
Canonical SMILES:	N=C1NC(=N)N(C(N1)(C)C)OCCCOc1cc(Cl)c(cc1Cl)Cl
Standard InCHI:	InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
Standard InCHIKey:	MJZJYWCQPMNPRM-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1338

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	210
0.1-0.2	4911
0.2-0.3	9817
0.3-0.4	8573
0.4-0.5	7205
0.5-0.6	166
0.6-0.7	8
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	0.669	NPC161768
Remote Similarity	0.6419	NPC204617
Remote Similarity	0.64	NPC205213
Remote Similarity	0.6338	NPC175931
Remote Similarity	0.6234	NPC235370
Remote Similarity	0.6	NPC258837
Remote Similarity	0.6	NPC72636
Remote Similarity	0.6	NPC45134
Remote Similarity	0.5988	NPC142803
Remote Similarity	0.5849	NPC8058
Remote Similarity	0.5839	NPC246991
Remote Similarity	0.5775	NPC313918
Remote Similarity	0.5772	NPC95977
Remote Similarity	0.5767	NPC193334
Remote Similarity	0.5758	NPC237227
Remote Similarity	0.5754	NPC475998
Remote Similarity	0.5732	NPC139335
Remote Similarity	0.5696	NPC90577
Remote Similarity	0.5644	NPC194699
Remote Similarity	0.5644	NPC219350
Remote Similarity	0.5643	NPC174048
Remote Similarity	0.5643	NPC322888
Remote Similarity	0.5612	NPC63479

Drug Structure

NPD1338 OpenBabel08211700192D 28 29 0 0 0 0 0 0 0 0999 V2000 1.1248 0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 -1.1088 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 2.5981 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 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 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 2.5000 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 -0.0000 -2.0000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 23 1 0 0 0 0 12 18 2 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 13 22 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001030
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	121750
ChEBI
CAS Number

Drug Properties

Molecular Weight	393.05
ALogP	1.3548
MLogP	1.9
XLogP	4.326
HDA	4
HBD	4
Rotatable Bonds	11
TPSA	93.46
RO5 Violation	0