NPASS drugs

Drug Information

Drug ID:	NPD452
Drug Name:	Fenobam Hydrate
Molecular Formula:	C11H11ClN4O2.H2O
Canonical SMILES:	Clc1cccc(c1)N=C(N=C1N=C(CN1C)O)O.O
Standard InCHI:	InChI=1S/C11H11ClN4O2.H2O/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8;/h2-5H,6H2,1H3,(H2,13,14,15,17,18);1H2
Standard InCHIKey:	UNFQKKSADLVQJE-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD452

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	115
0.1-0.2	8080
0.2-0.3	14389
0.3-0.4	5889
0.4-0.5	2139
0.5-0.6	254
0.6-0.7	21
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	0.7265	NPC313810
Intermediate Similarity	0.7143	NPC307456
Intermediate Similarity	0.7009	NPC15839
Remote Similarity	0.6772	NPC125416
Remote Similarity	0.6692	NPC317564
Remote Similarity	0.6667	NPC474430
Remote Similarity	0.6579	NPC78154
Remote Similarity	0.6552	NPC476483
Remote Similarity	0.6541	NPC283130
Remote Similarity	0.6541	NPC328683
Remote Similarity	0.6435	NPC92689
Remote Similarity	0.6404	NPC297532
Remote Similarity	0.64	NPC164802
Remote Similarity	0.6348	NPC240134
Remote Similarity	0.6197	NPC313352
Remote Similarity	0.6183	NPC288232
Remote Similarity	0.6148	NPC316435
Remote Similarity	0.6129	NPC178681
Remote Similarity	0.6129	NPC471310
Remote Similarity	0.6098	NPC326792
Remote Similarity	0.6028	NPC226662
Remote Similarity	0.6019	NPC66775
Remote Similarity	0.6016	NPC75496
Remote Similarity	0.6	NPC469949
Remote Similarity	0.5985	NPC470550
Remote Similarity	0.5969	NPC255721
Remote Similarity	0.5938	NPC20322
Remote Similarity	0.5938	NPC76327
Remote Similarity	0.592	NPC329375
Remote Similarity	0.589	NPC325599
Remote Similarity	0.5826	NPC134825
Remote Similarity	0.5818	NPC301874
Remote Similarity	0.5806	NPC317642
Remote Similarity	0.5802	NPC9336
Remote Similarity	0.5789	NPC296163
Remote Similarity	0.5789	NPC187036
Remote Similarity	0.5789	NPC314141
Remote Similarity	0.5778	NPC147957
Remote Similarity	0.5775	NPC478079
Remote Similarity	0.5772	NPC471320
Remote Similarity	0.5772	NPC471319
Remote Similarity	0.5769	NPC77294
Remote Similarity	0.5752	NPC324445
Remote Similarity	0.575	NPC476160
Remote Similarity	0.5746	NPC471318
Remote Similarity	0.5741	NPC271732
Remote Similarity	0.5724	NPC207428
Remote Similarity	0.5706	NPC49217
Remote Similarity	0.5691	NPC108339
Remote Similarity	0.5672	NPC264782
Remote Similarity	0.5664	NPC476950
Remote Similarity	0.563	NPC205652
Remote Similarity	0.563	NPC473031
Remote Similarity	0.5625	NPC321053
Remote Similarity	0.5621	NPC477890
Remote Similarity	0.562	NPC31651
Remote Similarity	0.562	NPC192209
Remote Similarity	0.5606	NPC470127
Remote Similarity	0.56	NPC471312

Drug Structure

NPD452 OpenBabel08201723202D 23 23 0 0 0 0 0 0 0 0999 V2000 4.1915 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 -0.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4128 -1.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.1637 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.1637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7437 -2.5704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.6637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9347 -1.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4073 -1.9318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8141 -2.8453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.6637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.1637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.1637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 3 0 0 0 10 16 1 0 0 0 0 11 13 2 3 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	266.06
ALogP	-0.2506
MLogP	1.9
XLogP	1.906
HDA	6
HBD	2
Rotatable Bonds	6
TPSA	80.78
RO5 Violation	0