NPASS drugs

Drug Information

Drug ID:	NPD4709
Drug Name:
Molecular Formula:	C21H29N5O2
Canonical SMILES:	O=C1N(CCCCN2CCN(CC2)c2ncccn2)C(=O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1
Standard InCHI:	InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18-
Standard InCHIKey:	CEIJFEGBUDEYSX-FZDBZEDMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4709

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	317
0.1-0.2	10625
0.2-0.3	15766
0.3-0.4	2505
0.4-0.5	1497
0.5-0.6	173
0.6-0.7	7
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	0.6369	NPC164845
Remote Similarity	0.6353	NPC472833
Remote Similarity	0.6243	NPC18308
Remote Similarity	0.6243	NPC472832
Remote Similarity	0.6096	NPC477120
Remote Similarity	0.6043	NPC477118
Remote Similarity	0.6029	NPC326364
Remote Similarity	0.5904	NPC470266
Remote Similarity	0.5904	NPC167285
Remote Similarity	0.5868	NPC65408
Remote Similarity	0.5858	NPC476521
Remote Similarity	0.5843	NPC296437
Remote Similarity	0.5833	NPC476433
Remote Similarity	0.5833	NPC476528
Remote Similarity	0.5808	NPC226184
Remote Similarity	0.5808	NPC76544
Remote Similarity	0.5806	NPC477119
Remote Similarity	0.5799	NPC476520
Remote Similarity	0.5799	NPC476522
Remote Similarity	0.5799	NPC474986
Remote Similarity	0.5799	NPC476013
Remote Similarity	0.5789	NPC476408
Remote Similarity	0.5765	NPC89139
Remote Similarity	0.5756	NPC244700
Remote Similarity	0.5739	NPC472834
Remote Similarity	0.5734	NPC476128
Remote Similarity	0.5706	NPC217656
Remote Similarity	0.5667	NPC27699
Remote Similarity	0.564	NPC197068

Drug Structure

NPD4709 OpenBabel08211705272D 28 32 0 0 1 0 0 0 0 0999 V2000 0.6703 -1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5658 -2.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 4.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2063 -0.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7941 -1.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 4.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 4.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 -1.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3478 -2.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 0.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7064 1.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 1.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2553 -1.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2553 -0.5728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2063 -1.8819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9262 -1.3119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4018 -1.9664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1568 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9262 -2.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0019 2.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 3.4152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9155 3.2341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6884 -0.1562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 1.8328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 -2.3709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3478 -0.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 -3.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 6 22 1 0 0 0 0 7 23 2 0 0 0 0 8 24 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 4 1 6 0 0 0 15 17 1 0 0 0 0 16 5 1 6 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 1 0 0 0 18 20 1 1 0 0 0 19 26 1 0 0 0 0 19 27 2 0 0 0 0 20 26 1 0 0 0 0 20 28 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001400
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	91273
ChEBI
CAS Number

Drug Properties

Molecular Weight	383.23
ALogP	-1.5663
MLogP	3
XLogP	1.375
HDA	7
HBD	0
Rotatable Bonds	6
TPSA	69.64
RO5 Violation	0