NPASS drugs

Drug Information

Drug ID:	NPD4791
Drug Name:
Molecular Formula:	C21H33BN6O5
Canonical SMILES:	NC(=N)NCCC[C@@H](B(O)O)N=C([C@@H]1CCCN1C(=O)[C@H](N=C(O)C)Cc1ccccc1)O
Standard InCHI:	InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
Standard InCHIKey:	FXFYPTZERULUBS-SQNIBIBYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4791

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	113
0.1-0.2	941
0.2-0.3	6638
0.3-0.4	15656
0.4-0.5	5831
0.5-0.6	1257
0.6-0.7	314
0.7-0.8	128
0.8-0.85	11
0.85-0.9	1
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8661	NPC200964
Intermediate Similarity	0.844	NPC311658
Intermediate Similarity	0.8203	NPC14672
Intermediate Similarity	0.8203	NPC315276
Intermediate Similarity	0.8203	NPC285926
Intermediate Similarity	0.8201	NPC132636
Intermediate Similarity	0.8182	NPC6975
Intermediate Similarity	0.8088	NPC200589
Intermediate Similarity	0.803	NPC71684
Intermediate Similarity	0.803	NPC202521

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Drug Structure

NPD4791 OpenBabel08211705272D 41 42 0 0 1 0 0 0 0 0999 V2000 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 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 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7452 -4.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 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 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 -3.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6962 -4.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5862 -3.0322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1215 -1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8552 -5.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 -3.7013 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -4.5984 -5.2464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0631 -6.8937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 -5.6065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3783 -2.0540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0725 -1.6939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -4.6794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 -3.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5494 -5.5554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0142 -7.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 -7.5628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 -6.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 -2.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 -4.9885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8511 -4.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 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 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 17 1 0 0 0 0 11 25 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 14 26 2 3 0 0 0 14 29 1 0 0 0 0 16 13 1 1 0 0 0 16 20 1 0 0 0 0 16 26 1 0 0 0 0 17 19 1 6 0 0 0 17 28 1 0 0 0 0 18 10 1 6 0 0 0 18 22 1 0 0 0 0 18 27 1 0 0 0 0 19 27 2 3 0 0 0 19 30 1 0 0 0 0 20 28 1 0 0 0 0 20 31 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 29 38 1 0 0 0 0 30 39 1 0 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000580
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	122296
ChEBI
CAS Number

Drug Properties

Molecular Weight	460.26
ALogP	-3.4266
MLogP	2.45
XLogP	2.581
HDA	11
HBD	7
Rotatable Bonds	19
TPSA	187.85
RO5 Violation	3