NPASS drugs

Drug Information

Drug ID:	NPD7948
Drug Name:	"Cyt-1010, Cytogel"
Molecular Formula:	C35H40N6O5
Canonical SMILES:	Oc1ccc(cc1)C[C@@H](C(=N[C@@H]1CCCCN=C([C@@H](N=C([C@@H](N=C1O)Cc1c[nH]c2c1cccc2)O)Cc1ccccc1)O)O)N
Standard InCHI:	"InChI=1S/C35H40N6O5/c36-27(18-23-13-15-25(42)16-14-23)32(43)39-29-12-6-7-17-37-33(44)30(19-22-8-2-1-3-9-22)40-35(46)31(41-34(29)45)20-24-21-38-28-11-5-4-10-26(24)28/h1-5,8-11,13-16,21,27,29-31,38,42H,6-7,12,17-20,36H2,(H,37,44)(H,39,43)(H,40,46)(H,41,45)/t27-,29+,30-,31-/m0/s1"
Standard InCHIKey:	CFVGCGXJRNVTFP-LYXINOJLSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7948

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	132525
0.1-0.2	74502
0.2-0.3	3974
0.3-0.4	632
0.4-0.5	91
0.5-0.6	11
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	0.642	NPC192615
Remote Similarity	0.6383	NPC486528
Remote Similarity	0.6075	NPC108123
Remote Similarity	0.5802	NPC63751
Remote Similarity	0.5729	NPC487314
Remote Similarity	0.5546	NPC484080
Remote Similarity	0.5122	NPC489555
Remote Similarity	0.5093	NPC137013
Remote Similarity	0.5085	NPC134065
Remote Similarity	0.5074	NPC484874
Remote Similarity	0.5057	NPC49954
Remote Similarity	0.5041	NPC325976
Remote Similarity	0.5041	NPC326363
Remote Similarity	0.5038	NPC484347

Drug Structure

NPD7948 OpenBabel08211712032D 54 58 0 0 1 0 0 0 0 0999 V2000 -1.6711 2.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 3.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6549 1.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3068 -1.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6158 -2.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 -3.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9658 -2.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 2.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 1.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3287 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9467 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5332 -3.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9097 -4.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4011 -2.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8656 -4.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 -2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0704 -1.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 -4.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 -1.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3505 -3.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0769 1.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 -3.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6595 -2.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0893 -3.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 -2.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9979 -5.2325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9686 -3.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 -3.8705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9670 0.2549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0772 -1.6157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0420 -5.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9416 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 -3.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 -0.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 -5.9135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7007 -0.6197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1595 -3.8590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 -4.8451 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 -0.9407 -2.6063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0452 -3.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 -6.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 0.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0104 -4.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 -0.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 -5.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5065 -6.8882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1595 -4.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2688 -2.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5506 -7.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8440 1.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6785 -5.1225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 0.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 17 1 0 0 0 0 8 22 2 0 0 0 0 9 22 1 0 0 0 0 10 26 2 0 0 0 0 11 28 2 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 23 2 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 25 2 0 0 0 0 16 25 1 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 21 38 1 0 0 0 0 24 26 1 0 0 0 0 25 42 1 0 0 0 0 26 28 1 0 0 0 0 27 18 1 6 0 0 0 27 32 1 0 0 0 0 27 36 1 0 0 0 0 28 38 1 0 0 0 0 29 34 1 0 0 0 0 29 39 1 1 0 0 0 30 19 1 1 0 0 0 30 33 1 0 0 0 0 30 40 1 0 0 0 0 31 20 1 1 0 0 0 31 35 1 0 0 0 0 31 41 1 0 0 0 0 32 39 2 3 0 0 0 32 43 1 0 0 0 0 33 37 2 3 0 0 0 33 44 1 0 0 0 0 34 41 2 3 0 0 0 34 45 1 0 0 0 0 35 40 2 3 0 0 0 35 46 1 0 0 0 0 36 47 1 0 0 0 0 36 48 1 0 0 0 0 38 49 1 0 0 0 0 42 50 1 0 0 0 0 43 51 1 0 0 0 0 44 52 1 0 0 0 0 45 53 1 0 0 0 0 46 54 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001948
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	624.31
ALogP	-3.4748
MLogP	4.1
XLogP	6.001
HDA	10
HBD	7
Rotatable Bonds	14
TPSA	192.4
RO5 Violation	2