NPASS drugs

Drug Information

Drug ID:	NPD3990
Drug Name:	Folitixorin
Molecular Formula:	C20H23N7O6
Canonical SMILES:	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N1CC2N(C1)c1c(O)nc(=N)[nH]c1NC2
Standard InCHI:	"InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12?,13-/m0/s1"
Standard InCHIKey:	QYNUQALWYRSVHF-ABLWVSNPSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3990

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	129782
0.1-0.2	81772
0.2-0.3	158
0.3-0.4	8
0.4-0.5	9
0.5-0.6	8
0.6-0.7	3
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	0.6854	NPC99201
Remote Similarity	0.6854	NPC269681
Remote Similarity	0.6854	NPC14849
Remote Similarity	0.5876	NPC519391
Remote Similarity	0.5714	NPC248862
Remote Similarity	0.51	NPC328611
Remote Similarity	0.5049	NPC131450
Remote Similarity	0.5049	NPC150469
Remote Similarity	0.5049	NPC182057
Remote Similarity	0.5049	NPC86831
Remote Similarity	0.5049	NPC147298

Drug Structure

NPD3990 OpenBabel08211704332D 40 43 0 0 1 0 0 0 0 0999 V2000 5.7709 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7709 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7709 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7709 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2709 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7709 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2709 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2709 -4.2321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7709 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2709 -2.5000 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 7.7709 -5.0981 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 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7709 -3.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 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 3.2709 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 -4.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 -5.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7709 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2709 -5.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7709 -5.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7709 -3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -5.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2709 -4.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 2 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 11 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 17 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 5 1 6 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 14 28 2 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 17 23 1 0 0 0 0 17 30 2 0 0 0 0 18 25 2 0 0 0 0 18 31 1 0 0 0 0 19 32 2 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 29 38 1 0 0 0 0 31 39 1 0 0 0 0 33 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003601; DIB004511
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	108194
ChEBI
CAS Number

Drug Properties

Molecular Weight	457.17
ALogP	-2.5961
MLogP	2.23
XLogP	1.295
HDA	13
HBD	7
Rotatable Bonds	11
TPSA	190.68
RO5 Violation	2