NPASS drugs

Drug Information

Drug ID:	NPD6248
Drug Name:	Belotecan Hydrochloride
Molecular Formula:	C25H27N3O4.ClH
Canonical SMILES:	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)CCNC(C)C.Cl
Standard InCHI:	"InChI=1S/C25H27N3O4.ClH/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22;/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3;1H/t25-;/m0./s1"
Standard InCHIKey:	SJKBXKKZBKCHET-UQIIZPHYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6248

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	96096
0.1-0.2	114407
0.2-0.3	1207
0.3-0.4	6
0.4-0.5	4
0.5-0.6	14
0.6-0.7	6
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	0.6591	NPC276661
Remote Similarity	0.6591	NPC599818
Remote Similarity	0.6395	NPC129909
Remote Similarity	0.6395	NPC606011
Remote Similarity	0.625	NPC192674
Remote Similarity	0.625	NPC599867
Remote Similarity	0.5714	NPC90909
Remote Similarity	0.5652	NPC128115
Remote Similarity	0.5652	NPC42856
Remote Similarity	0.5435	NPC106338
Remote Similarity	0.5435	NPC303320
Remote Similarity	0.5435	NPC541875
Remote Similarity	0.5435	NPC608071
Remote Similarity	0.5385	NPC139114
Remote Similarity	0.537	NPC197381
Remote Similarity	0.5319	NPC316181
Remote Similarity	0.5319	NPC151781
Remote Similarity	0.5319	NPC267229
Remote Similarity	0.5319	NPC599830
Remote Similarity	0.5051	NPC74562

Drug Structure

NPD6248 OpenBabel08211709092D 35 38 0 0 1 0 0 0 0 0999 V2000 6.5619 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 -6.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 -8.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5837 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 -2.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3439 -4.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 -2.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0312 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2431 -5.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4070 -2.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7187 -4.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0941 -4.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 -7.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0313 -4.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 -3.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8754 -3.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2502 -3.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2504 -2.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1882 -2.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5630 -2.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8756 -2.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4066 -4.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9384 -2.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0945 -2.2699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3447 -6.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 -2.2691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5628 -3.7312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4066 -5.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8234 -2.2466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6056 -1.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9382 -3.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7032 -1.1611 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 -7.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0948 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 14 1 0 0 0 0 3 14 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 16 2 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 26 1 0 0 0 0 11 19 1 0 0 0 0 11 21 2 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 14 26 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 27 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 23 29 2 0 0 0 0 24 25 1 0 0 0 0 24 30 2 0 0 0 0 24 32 1 0 0 0 0 25 4 1 1 0 0 0 25 31 1 0 0 0 0 26 34 1 0 0 0 0 31 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	433.2
ALogP	-1.688
MLogP	3.44
XLogP	2.677
HDA	7
HBD	2
Rotatable Bonds	9
TPSA	91.76
RO5 Violation	0