NPASS drugs

Drug Information

Drug ID:	NPD3085
Drug Name:	S-110
Molecular Formula:	C18H24N9O10P
Canonical SMILES:	OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1[nH]c(=N)nc2[O-])O)n1cnc(=N)nc1O
Standard InCHI:	"InChI=1S/C18H24N9O10P/c19-16-22-6-27(18(31)25-16)12-2-8(9(3-28)35-12)37-38(32,33)34-4-10-7(29)1-11(36-10)26-5-21-13-14(26)23-17(20)24-15(13)30/h5-12,28-29H,1-4H2,(H,32,33)(H2,19,25,31)(H3,20,23,24,30)/p-1/t7-,8-,9+,10+,11+,12+/m0/s1"
Standard InCHIKey:	GUWXKKAWLCENJA-WGWHJZDNSA-M
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3085

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	139967
0.1-0.2	71088
0.2-0.3	610
0.3-0.4	64
0.4-0.5	8
0.5-0.6	3
0.6-0.7	0
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	0.54	NPC317746
Remote Similarity	0.5102	NPC250151
Remote Similarity	0.51	NPC318590

Drug Structure

NPD3085 OpenBabel08211702562D 45 49 0 0 1 0 0 0 0 0999 V2000 4.0388 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 -3.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 2.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 -2.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.0570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9706 -2.4945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0388 1.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4487 -1.8364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3867 2.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7989 1.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3812 2.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4323 -1.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2002 0.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4268 -1.4183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6069 -0.2868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7989 3.2628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0255 -2.4364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 0.7312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7880 1.4357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8445 -0.7138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 1.9538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 -1.7319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 -4.1418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 -0.8940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9690 3.1583 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2622 -0.0093 0.0000 O 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 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -2.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.6750 0.0000 O 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 -0.0000 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -7.0146 -2.2273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0191 -1.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6179 -0.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3864 -4.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 -1.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6689 0.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 28 1 0 0 0 0 4 34 1 0 0 0 0 5 21 2 0 0 0 0 5 26 1 0 0 0 0 6 22 2 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 6 0 0 0 8 9 1 0 0 0 0 8 37 1 6 0 0 0 9 3 1 1 0 0 0 9 35 1 0 0 0 0 10 4 1 1 0 0 0 10 36 1 0 0 0 0 11 1 1 1 0 0 0 11 26 1 0 0 0 0 11 36 1 0 0 0 0 12 2 1 1 0 0 0 12 27 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 23 1 0 0 0 0 14 26 1 0 0 0 0 15 24 2 0 0 0 0 15 30 1 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 16 25 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 18 27 1 0 0 0 0 18 31 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 23 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 31 44 1 0 0 0 0 32 38 1 0 0 0 0 32 45 1 0 0 0 0 33 38 2 0 0 0 0 34 38 1 0 0 0 0 37 38 1 0 0 0 0 M CHG 1 30 -1 M END $$$$

External Identifiers

TTD	DIB003121
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	556.13
ALogP	-4.1648
MLogP	1.24
XLogP	-2.815
HDA	19
HBD	7
Rotatable Bonds	13
TPSA	285.65
RO5 Violation	2