NPASS drugs

Drug Information

Drug ID:	NPD1830
Drug Name:
Molecular Formula:	C15H29N3O4
Canonical SMILES:	ON=C(C[C@H](C(=N[C@@H](C(C)(C)C)C(=NC)O)O)CC(C)C)O
Standard InCHI:	InChI=1S/C15H29N3O4/c1-9(2)7-10(8-11(19)18-22)13(20)17-12(14(21)16-6)15(3,4)5/h9-10,12,22H,7-8H2,1-6H3,(H,16,21)(H,17,20)(H,18,19)/t10-,12-/m1/s1
Standard InCHIKey:	QRXOZHSEEGNRFC-ZYHUDNBSSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1830

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	38
0.1-0.2	10187
0.2-0.3	13906
0.3-0.4	6004
0.4-0.5	600
0.5-0.6	127
0.6-0.7	25
0.7-0.8	3
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	0.7593	NPC80350
Intermediate Similarity	0.7407	NPC87359
Intermediate Similarity	0.7407	NPC180402
Remote Similarity	0.6897	NPC137327
Remote Similarity	0.6885	NPC472578
Remote Similarity	0.6667	NPC470108
Remote Similarity	0.6567	NPC470109
Remote Similarity	0.6471	NPC470110
Remote Similarity	0.6406	NPC327170
Remote Similarity	0.6406	NPC329564
Remote Similarity	0.6286	NPC478256
Remote Similarity	0.625	NPC317143
Remote Similarity	0.625	NPC321468
Remote Similarity	0.625	NPC327748
Remote Similarity	0.625	NPC316826
Remote Similarity	0.6232	NPC195165
Remote Similarity	0.6197	NPC477200
Remote Similarity	0.619	NPC317147
Remote Similarity	0.619	NPC318260
Remote Similarity	0.6167	NPC471131
Remote Similarity	0.6167	NPC322946
Remote Similarity	0.6061	NPC314510
Remote Similarity	0.6034	NPC289484
Remote Similarity	0.6034	NPC319709
Remote Similarity	0.6027	NPC43219
Remote Similarity	0.6	NPC321394
Remote Similarity	0.6	NPC241279
Remote Similarity	0.6	NPC326283
Remote Similarity	0.5968	NPC321118
Remote Similarity	0.5968	NPC316889
Remote Similarity	0.5946	NPC86064
Remote Similarity	0.5915	NPC472579
Remote Similarity	0.5882	NPC313420
Remote Similarity	0.5849	NPC25237
Remote Similarity	0.5797	NPC41429
Remote Similarity	0.5758	NPC254541
Remote Similarity	0.5738	NPC329181
Remote Similarity	0.5738	NPC319110
Remote Similarity	0.5735	NPC21848
Remote Similarity	0.5735	NPC105297
Remote Similarity	0.5735	NPC124849
Remote Similarity	0.5735	NPC145627
Remote Similarity	0.5733	NPC472595
Remote Similarity	0.5714	NPC270041
Remote Similarity	0.5696	NPC314466
Remote Similarity	0.5676	NPC315897
Remote Similarity	0.566	NPC61665
Remote Similarity	0.5616	NPC476291
Remote Similarity	0.5616	NPC476285
Remote Similarity	0.5606	NPC189301
Remote Similarity	0.5606	NPC176164
Remote Similarity	0.56	NPC138435

Drug Structure

NPD1830 OpenBabel08211701082D 26 25 0 0 1 0 0 0 0 0999 V2000 4.3301 4.5000 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 1.3660 2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 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 0.8660 4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 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 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.0000 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 2.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 6.5000 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 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 7 1 6 0 0 0 10 13 1 0 0 0 0 11 18 2 3 0 0 0 11 19 1 0 0 0 0 12 14 1 1 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 17 2 3 0 0 0 13 20 1 0 0 0 0 14 16 2 3 0 0 0 14 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003950
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9904965
ChEBI
CAS Number

Drug Properties

Molecular Weight	315.22
ALogP	1.3294
MLogP	2.34
XLogP	2.774
HDA	5
HBD	4
Rotatable Bonds	18
TPSA	118
RO5 Violation	0