NPASS drugs

Drug Information

Drug ID:	NPD1155
Drug Name:	HF-0699
Molecular Formula:	C13H31N7O
Canonical SMILES:	NCCCCNCCCN=C([C@H](CCCNC(=N)N)N)O
Standard InCHI:	InChI=1S/C13H31N7O/c14-6-1-2-7-18-8-4-10-19-12(21)11(15)5-3-9-20-13(16)17/h11,18H,1-10,14-15H2,(H,19,21)(H4,16,17,20)/t11-/m0/s1
Standard InCHIKey:	CXJFWYHJODPOFD-NSHDSACASA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1155

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	3069
0.1-0.2	21969
0.2-0.3	4325
0.3-0.4	1025
0.4-0.5	376
0.5-0.6	107
0.6-0.7	12
0.7-0.8	7
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	0.791	NPC328457
Intermediate Similarity	0.7121	NPC226453
Intermediate Similarity	0.7121	NPC103130
Intermediate Similarity	0.7101	NPC133183
Intermediate Similarity	0.7077	NPC314510
Intermediate Similarity	0.7031	NPC216415
Intermediate Similarity	0.7031	NPC476537
Remote Similarity	0.6912	NPC327985
Remote Similarity	0.68	NPC191774
Remote Similarity	0.6765	NPC278881
Remote Similarity	0.6618	NPC313420
Remote Similarity	0.6607	NPC319114
Remote Similarity	0.6567	NPC118429
Remote Similarity	0.6545	NPC240230
Remote Similarity	0.6429	NPC321202
Remote Similarity	0.6364	NPC270319
Remote Similarity	0.629	NPC110136
Remote Similarity	0.6207	NPC216278
Remote Similarity	0.6029	NPC320598
Remote Similarity	0.5846	NPC245768
Remote Similarity	0.5833	NPC41429
Remote Similarity	0.5818	NPC163099
Remote Similarity	0.5811	NPC81647
Remote Similarity	0.5797	NPC321536
Remote Similarity	0.5797	NPC254541
Remote Similarity	0.5769	NPC474467
Remote Similarity	0.5694	NPC315744
Remote Similarity	0.5663	NPC242077
Remote Similarity	0.5652	NPC189301
Remote Similarity	0.5652	NPC176164
Remote Similarity	0.5645	NPC153556
Remote Similarity	0.5645	NPC141953
Remote Similarity	0.5625	NPC80350

Drug Structure

NPD1155 OpenBabel08201723592D 31 30 0 0 1 0 0 0 0 0999 V2000 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 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 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 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 1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 H 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 0.8660 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 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 2 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 6 14 1 0 0 0 0 7 18 1 0 0 0 0 8 18 1 0 0 0 0 9 20 1 0 0 0 0 10 19 1 0 0 0 0 11 5 1 1 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 19 2 3 0 0 0 12 21 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002270
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	301.26
ALogP	-4.2346
MLogP	2.01
XLogP	-0.638
HDA	8
HBD	7
Rotatable Bonds	18
TPSA	158.56
RO5 Violation	2