NPASS drugs

Drug Information

Drug ID:	NPD573
Drug Name:
Molecular Formula:	C11H16N2O5
Canonical SMILES:	OC(=O)[C@@H]1[C@H]2[C@@H]1[C@](CC2)(N=C([C@@H](N)C)O)C(=O)O
Standard InCHI:	InChI=1S/C11H16N2O5/c1-4(12)8(14)13-11(10(17)18)3-2-5-6(7(5)11)9(15)16/h4-7H,2-3,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t4-,5-,6+,7-,11-/m0/s1
Standard InCHIKey:	UPSXYNJDCKOCFD-DEGUGSHBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD573

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	77
0.1-0.2	2667
0.2-0.3	15884
0.3-0.4	10300
0.4-0.5	1751
0.5-0.6	192
0.6-0.7	17
0.7-0.8	2
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	0.7011	NPC222327
Intermediate Similarity	0.7011	NPC188231
Remote Similarity	0.6452	NPC315897
Remote Similarity	0.6333	NPC470108
Remote Similarity	0.6322	NPC329564
Remote Similarity	0.6322	NPC327170
Remote Similarity	0.6322	NPC143722
Remote Similarity	0.6264	NPC470109
Remote Similarity	0.6207	NPC327748
Remote Similarity	0.6207	NPC321468
Remote Similarity	0.6207	NPC316826
Remote Similarity	0.6207	NPC317143
Remote Similarity	0.6207	NPC254541
Remote Similarity	0.6196	NPC470110
Remote Similarity	0.6092	NPC189301
Remote Similarity	0.6092	NPC176164
Remote Similarity	0.6038	NPC477729
Remote Similarity	0.6023	NPC320598
Remote Similarity	0.6023	NPC321536
Remote Similarity	0.5977	NPC317147
Remote Similarity	0.5977	NPC318260
Remote Similarity	0.5962	NPC69374
Remote Similarity	0.5962	NPC90476
Remote Similarity	0.596	NPC316242
Remote Similarity	0.59	NPC315535
Remote Similarity	0.59	NPC478017
Remote Similarity	0.59	NPC315131
Remote Similarity	0.5897	NPC15413
Remote Similarity	0.5865	NPC227051
Remote Similarity	0.5862	NPC38463
Remote Similarity	0.5862	NPC325985
Remote Similarity	0.5856	NPC160066
Remote Similarity	0.5849	NPC304454
Remote Similarity	0.5802	NPC268844
Remote Similarity	0.5802	NPC314686
Remote Similarity	0.5794	NPC193386
Remote Similarity	0.5789	NPC15864
Remote Similarity	0.5769	NPC95478
Remote Similarity	0.5769	NPC145748
Remote Similarity	0.5769	NPC155670
Remote Similarity	0.5747	NPC322573
Remote Similarity	0.5714	NPC43219
Remote Similarity	0.5714	NPC302188
Remote Similarity	0.5699	NPC174304
Remote Similarity	0.5699	NPC325597
Remote Similarity	0.5657	NPC86064
Remote Similarity	0.5652	NPC327252
Remote Similarity	0.5645	NPC209734
Remote Similarity	0.5632	NPC321118
Remote Similarity	0.5632	NPC183845
Remote Similarity	0.5632	NPC279661
Remote Similarity	0.5632	NPC316889
Remote Similarity	0.5625	NPC40663
Remote Similarity	0.5619	NPC320936

Drug Structure

NPD573 OpenBabel08201723202D 23 24 0 0 1 0 0 0 0 0999 V2000 -0.6237 2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 2.2653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8171 -0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1590 1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8171 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3179 2.5743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 0.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 -1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 0.3601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 1.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5258 3.5525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 1.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8532 0.9271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3171 -1.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 2.3164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 4 1 1 1 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 2 1 1 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 1 0 0 0 7 11 1 1 0 0 0 8 13 2 3 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 10 1 6 0 0 0 11 13 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001112
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56603730
ChEBI
CAS Number

Drug Properties

Molecular Weight	256.11
ALogP	-1.6757
MLogP	1.9
XLogP	-3.108
HDA	7
HBD	4
Rotatable Bonds	9
TPSA	133.21
RO5 Violation	0