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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	67999
0.1-0.2	138221
0.2-0.3	4793
0.3-0.4	591
0.4-0.5	110
0.5-0.6	18
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6154	NPC285926
Remote Similarity	0.6154	NPC14672
Remote Similarity	0.5806	NPC295993
Remote Similarity	0.5795	NPC485662
Remote Similarity	0.5795	NPC485663
Remote Similarity	0.5366	NPC489593
Remote Similarity	0.5357	NPC489557
Remote Similarity	0.5244	NPC242482
Remote Similarity	0.52	NPC296968
Remote Similarity	0.519	NPC200589
Remote Similarity	0.5181	NPC224315
Remote Similarity	0.5181	NPC489621
Remote Similarity	0.5139	NPC242159
Remote Similarity	0.5122	NPC489622
Remote Similarity	0.5119	NPC310783
Remote Similarity	0.5067	NPC139738
Remote Similarity	0.5062	NPC175359
Remote Similarity	0.5062	NPC262077
Remote Similarity	0.506	NPC171
Remote Similarity	0.5059	NPC246670

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