NPASS drugs

Drug Information

Drug ID:	NPD1453
Drug Name:	VEL-0230
Molecular Formula:	C14H25NO5
Canonical SMILES:	CC(C[C@H](N=C([C@H]1O[C@@H]1C(=O)O)[O-])COCC(C)C)C
Standard InCHI:	InChI=1S/C14H25NO5/c1-8(2)5-10(7-19-6-9(3)4)15-13(16)11-12(20-11)14(17)18/h8-12H,5-7H2,1-4H3,(H,15,16)(H,17,18)/p-1/t10-,11-,12-/m0/s1
Standard InCHIKey:	HXMVBQALNLCUIE-SRVKXCTJSA-M
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1453

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	62
0.1-0.2	3187
0.2-0.3	16366
0.3-0.4	9133
0.4-0.5	1858
0.5-0.6	217
0.6-0.7	54
0.7-0.8	11
0.8-0.85	2
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	0.8052	NPC472594
Intermediate Similarity	0.8026	NPC472595
Intermediate Similarity	0.7733	NPC476285
Intermediate Similarity	0.75	NPC476291
Intermediate Similarity	0.7436	NPC138435
Intermediate Similarity	0.7308	NPC474403
Intermediate Similarity	0.7308	NPC141325
Intermediate Similarity	0.7273	NPC478256
Intermediate Similarity	0.725	NPC476130
Intermediate Similarity	0.725	NPC476324
Intermediate Similarity	0.7215	NPC476248
Intermediate Similarity	0.7143	NPC314273
Intermediate Similarity	0.7143	NPC193280
Remote Similarity	0.6988	NPC473984
Remote Similarity	0.6941	NPC246005
Remote Similarity	0.6932	NPC477728
Remote Similarity	0.679	NPC43219
Remote Similarity	0.6711	NPC145658
Remote Similarity	0.6707	NPC86064
Remote Similarity	0.6628	NPC314466
Remote Similarity	0.6622	NPC473599
Remote Similarity	0.6591	NPC145748
Remote Similarity	0.6591	NPC95478
Remote Similarity	0.6591	NPC155670
Remote Similarity	0.6533	NPC471129
Remote Similarity	0.6517	NPC227051
Remote Similarity	0.65	NPC473985
Remote Similarity	0.65	NPC474298
Remote Similarity	0.65	NPC474299
Remote Similarity	0.65	NPC475808
Remote Similarity	0.65	NPC28348
Remote Similarity	0.6486	NPC328447
Remote Similarity	0.6477	NPC477730
Remote Similarity	0.6471	NPC316242
Remote Similarity	0.642	NPC477642
Remote Similarity	0.6413	NPC292345
Remote Similarity	0.6395	NPC478017
Remote Similarity	0.6395	NPC315131
Remote Similarity	0.6395	NPC315535
Remote Similarity	0.6338	NPC322946
Remote Similarity	0.6329	NPC474402
Remote Similarity	0.6327	NPC475440
Remote Similarity	0.6304	NPC52533
Remote Similarity	0.6265	NPC477641
Remote Similarity	0.6265	NPC477643
Remote Similarity	0.6265	NPC320865
Remote Similarity	0.6234	NPC477644
Remote Similarity	0.6211	NPC270005
Remote Similarity	0.6211	NPC208537
Remote Similarity	0.6184	NPC321468
Remote Similarity	0.6184	NPC327748
Remote Similarity	0.6173	NPC195165
Remote Similarity	0.617	NPC474593
Remote Similarity	0.617	NPC475801
Remote Similarity	0.617	NPC477729
Remote Similarity	0.6145	NPC477200
Remote Similarity	0.6133	NPC317147
Remote Similarity	0.6125	NPC470108
Remote Similarity	0.6105	NPC474576
Remote Similarity	0.6104	NPC329564
Remote Similarity	0.6104	NPC327170
Remote Similarity	0.6049	NPC470109
Remote Similarity	0.6042	NPC315237
Remote Similarity	0.6042	NPC471098
Remote Similarity	0.6042	NPC173763
Remote Similarity	0.6042	NPC62263
Remote Similarity	0.6	NPC474952
Remote Similarity	0.5978	NPC476523
Remote Similarity	0.5976	NPC470110
Remote Similarity	0.5974	NPC179624
Remote Similarity	0.5974	NPC316826
Remote Similarity	0.5974	NPC317143
Remote Similarity	0.5934	NPC47135
Remote Similarity	0.5921	NPC198377
Remote Similarity	0.5921	NPC318260
Remote Similarity	0.5909	NPC233108
Remote Similarity	0.5904	NPC472579
Remote Similarity	0.5842	NPC220234
Remote Similarity	0.5814	NPC263281
Remote Similarity	0.5811	NPC137327
Remote Similarity	0.5802	NPC41429
Remote Similarity	0.5802	NPC128559
Remote Similarity	0.5773	NPC476019
Remote Similarity	0.5758	NPC470283
Remote Similarity	0.5755	NPC137453
Remote Similarity	0.5753	NPC326283
Remote Similarity	0.5753	NPC321394
Remote Similarity	0.575	NPC145627
Remote Similarity	0.575	NPC327252
Remote Similarity	0.5733	NPC321118
Remote Similarity	0.5733	NPC316889
Remote Similarity	0.5729	NPC193386
Remote Similarity	0.5728	NPC42320
Remote Similarity	0.5728	NPC188453
Remote Similarity	0.5701	NPC67009
Remote Similarity	0.5699	NPC320936
Remote Similarity	0.5673	NPC5864
Remote Similarity	0.5673	NPC301148
Remote Similarity	0.5673	NPC124554
Remote Similarity	0.567	NPC159369
Remote Similarity	0.567	NPC39290
Remote Similarity	0.5667	NPC474833
Remote Similarity	0.5647	NPC327753
Remote Similarity	0.5647	NPC327486
Remote Similarity	0.5647	NPC223174
Remote Similarity	0.5641	NPC43169
Remote Similarity	0.5641	NPC327895
Remote Similarity	0.5641	NPC112224
Remote Similarity	0.5641	NPC472578
Remote Similarity	0.5641	NPC61567
Remote Similarity	0.5641	NPC190385
Remote Similarity	0.5641	NPC93861
Remote Similarity	0.5632	NPC178919
Remote Similarity	0.5619	NPC198344
Remote Similarity	0.5616	NPC80350
Remote Similarity	0.56	NPC35816
Remote Similarity	0.56	NPC325180

Drug Structure

NPD1453 OpenBabel08211700192D 21 21 0 0 1 0 0 0 0 0999 V2000 2.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 1.5000 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 -0.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3660 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.3660 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 8 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 10 5 1 6 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 6 0 0 0 11 20 1 0 0 0 0 12 14 1 1 0 0 0 12 20 1 0 0 0 0 13 15 2 3 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 18 21 1 0 0 0 0 M CHG 1 16 -1 M END $$$$

External Identifiers

TTD	DIB016422
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	286.17
ALogP	-0.3595
MLogP	2.34
XLogP	1.837
HDA	6
HBD	1
Rotatable Bonds	15
TPSA	94.48
RO5 Violation	0