NPASS drugs

Drug Information

Drug ID:	NPD3161
Drug Name:
Molecular Formula:	C18H29N5O6
Canonical SMILES:	N=c1ccn(c(n1)O)[C@H]1O[C@H](C(C1)OC(=O)[C@H](C(C)C)N)OC(=O)[C@H](C(C)C)N
Standard InCHI:	InChI=1S/C18H29N5O6/c1-8(2)13(20)15(24)27-10-7-12(23-6-5-11(19)22-18(23)26)28-17(10)29-16(25)14(21)9(3)4/h5-6,8-10,12-14,17H,7,20-21H2,1-4H3,(H2,19,22,26)/t10?,12-,13-,14-,17-/m0/s1
Standard InCHIKey:	YOPCNPYVQPERFB-GXTCGQKPSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3161

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	4768
0.2-0.3	17440
0.3-0.4	7612
0.4-0.5	878
0.5-0.6	114
0.6-0.7	17
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	0.6891	NPC313813
Remote Similarity	0.6667	NPC190334
Remote Similarity	0.6667	NPC62927
Remote Similarity	0.6565	NPC318142
Remote Similarity	0.6538	NPC229249
Remote Similarity	0.648	NPC245534
Remote Similarity	0.646	NPC328914
Remote Similarity	0.6296	NPC328806
Remote Similarity	0.6283	NPC328779
Remote Similarity	0.625	NPC6166
Remote Similarity	0.625	NPC280946
Remote Similarity	0.625	NPC226769
Remote Similarity	0.6195	NPC90240
Remote Similarity	0.6195	NPC120887
Remote Similarity	0.6161	NPC329384
Remote Similarity	0.6124	NPC325750
Remote Similarity	0.6047	NPC471262
Remote Similarity	0.5909	NPC471263
Remote Similarity	0.5878	NPC471255
Remote Similarity	0.5867	NPC316244
Remote Similarity	0.5748	NPC259586
Remote Similarity	0.5738	NPC475918
Remote Similarity	0.5714	NPC315780
Remote Similarity	0.5703	NPC470621
Remote Similarity	0.5703	NPC222481
Remote Similarity	0.5672	NPC315058
Remote Similarity	0.5664	NPC320057
Remote Similarity	0.5652	NPC208537
Remote Similarity	0.5652	NPC328646
Remote Similarity	0.5652	NPC270005
Remote Similarity	0.5619	NPC469972

Drug Structure

NPD3161 OpenBabel08211702562D 35 36 0 0 1 0 0 0 0 0999 V2000 -3.7567 -3.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5756 -5.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8445 0.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4268 -0.4183 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 -4.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4323 -0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -1.7024 0.0000 C 0 0 3 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 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1744 -4.3385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0255 -1.4364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7677 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 -1.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -0.8364 0.0000 C 0 0 1 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 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 -5.1476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6133 -2.2454 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 -0.7731 -3.3205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 -2.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 -0.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9933 -6.0611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5921 -5.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6078 -2.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -3.1589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 10 17 1 0 0 0 0 10 27 1 0 0 0 0 11 19 2 0 0 0 0 11 22 1 0 0 0 0 12 7 1 6 0 0 0 12 23 1 0 0 0 0 12 28 1 0 0 0 0 13 8 1 1 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 9 1 1 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 24 2 0 0 0 0 15 27 1 0 0 0 0 16 25 2 0 0 0 0 16 29 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 6 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 18 26 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 26 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006381
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56843639
ChEBI
CAS Number

Drug Properties

Molecular Weight	411.21
ALogP	-1.9244
MLogP	2.23
XLogP	1.337
HDA	11
HBD	4
Rotatable Bonds	16
TPSA	173.55
RO5 Violation	1