NPASS drugs

Drug Information

Drug ID:	NPD6261
Drug Name:	BNP 1350
Molecular Formula:	C25H28N2O4Si
Canonical SMILES:	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)CC[Si](C)(C)C
Standard InCHI:	"InChI=1S/C25H28N2O4Si/c1-5-25(30)19-12-21-22-17(13-27(21)23(28)18(19)14-31-24(25)29)15(10-11-32(2,3)4)16-8-6-7-9-20(16)26-22/h6-9,12,30H,5,10-11,13-14H2,1-4H3/t25-/m0/s1"
Standard InCHIKey:	POADTFBBIXOWFJ-VWLOTQADSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD6261

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	81201
0.1-0.2	128421
0.2-0.3	2088
0.3-0.4	4
0.4-0.5	6
0.5-0.6	13
0.6-0.7	7
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	0.6988	NPC276661
Remote Similarity	0.6988	NPC599818
Remote Similarity	0.679	NPC129909
Remote Similarity	0.679	NPC606011
Remote Similarity	0.6235	NPC90909
Remote Similarity	0.6235	NPC192674
Remote Similarity	0.6235	NPC599867
Remote Similarity	0.5977	NPC128115
Remote Similarity	0.5977	NPC42856
Remote Similarity	0.5747	NPC106338
Remote Similarity	0.5747	NPC303320
Remote Similarity	0.5747	NPC541875
Remote Similarity	0.5747	NPC608071
Remote Similarity	0.5698	NPC139114
Remote Similarity	0.5631	NPC197381
Remote Similarity	0.5618	NPC316181
Remote Similarity	0.5618	NPC151781
Remote Similarity	0.5618	NPC267229
Remote Similarity	0.5618	NPC599830
Remote Similarity	0.5319	NPC74562

Drug Structure

NPD6261 OpenBabel08211709092D 33 37 0 0 1 0 0 0 0 0999 V2000 -4.7487 -4.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7642 -4.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5203 -3.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4185 -4.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 -2.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5288 -4.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -1.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5025 -4.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6215 -2.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9759 -1.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9446 -2.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1573 -2.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 -2.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1881 -2.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2899 -3.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 -3.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6129 -3.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 -3.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -2.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9674 -3.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1795 -3.8358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1481 -4.3644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5111 -2.6474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1946 -1.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9002 -3.6787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7797 -4.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8656 -2.2948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -6.3644 -5.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 32 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 16 2 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 32 1 0 0 0 0 12 19 1 0 0 0 0 12 21 2 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 24 25 1 0 0 0 0 24 29 2 0 0 0 0 24 31 1 0 0 0 0 25 5 1 1 0 0 0 25 30 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002635; DNCL002206
DrugBank	DB05806
ChEMBL	CHEMBL1997373
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	148202
ChEBI
CAS Number	203923-89-1

Drug Properties

Molecular Weight	448.18
ALogP	1.2561
MLogP	3.44
XLogP	4.017
HDA	6
HBD	1
Rotatable Bonds	9
TPSA	79.73
RO5 Violation	0