NPASS drugs

Drug Information

Drug ID:	NPD8097
Drug Name:	Talaporfin
Molecular Formula:	C38H41N5O9
Canonical SMILES:	CCC1=C(C)C2=N/C/1=Cc1[nH]c(c(c1C)C(=O)O)/C(=C/1N=C(/C=c/3[nH]/c(=C2)/c(C=C)c3C)[C@H]([C@@H]1CCC(=O)O)C)/CC(=N[C@H](C(=O)O)CC(=O)O)O
Standard InCHI:	"InChI=1S/C38H41N5O9/c1-7-20-16(3)24-12-26-18(5)22(9-10-32(45)46)35(42-26)23(11-31(44)41-30(37(49)50)15-33(47)48)36-34(38(51)52)19(6)27(43-36)14-29-21(8-2)17(4)25(40-29)13-28(20)39-24/h7,12-14,18,22,30,39,43H,1,8-11,15H2,2-6H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/b24-12-,25-13-,26-12-,27-14-,28-13-,29-14-,35-23-,36-23-/t18-,22-,30-/m0/s1"
Standard InCHIKey:	VSEIDZLLWQQJGK-WSUYNKMOSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8097

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	172128
0.1-0.2	39399
0.2-0.3	95
0.3-0.4	73
0.4-0.5	32
0.5-0.6	8
0.6-0.7	5
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	0.6327	NPC195457
Remote Similarity	0.6327	NPC560165
Remote Similarity	0.6327	NPC602089
Remote Similarity	0.6263	NPC547227
Remote Similarity	0.6122	NPC516208
Remote Similarity	0.5825	NPC509452
Remote Similarity	0.5769	NPC572209
Remote Similarity	0.5607	NPC268676
Remote Similarity	0.5607	NPC574307
Remote Similarity	0.5514	NPC187255
Remote Similarity	0.5514	NPC587357
Remote Similarity	0.5413	NPC85702
Remote Similarity	0.5413	NPC597178

Drug Structure

NPD8097 OpenBabel08211713002D 59 63 0 0 1 0 0 0 0 0999 V2000 -0.3512 -5.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 -1.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9764 -3.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5733 -2.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5916 -1.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 -4.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9713 -1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0748 0.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 1.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0507 -2.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 -2.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5019 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9169 3.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -3.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 -2.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 -0.7523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7501 1.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 -3.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2535 -1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6013 -0.0014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3009 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 -2.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 -2.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0515 -1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 0.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 -2.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 3.7945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4622 2.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2346 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 4.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7343 -0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 4.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2982 2.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 -2.0523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7518 -1.3007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0386 2.9715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3004 -0.7516 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 -0.6131 2.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0064 1.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9285 2.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 4.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2208 5.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1916 4.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 5.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 2.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 2.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 -1.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 -0.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3405 3.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3944 3.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 6.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6464 5.9128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9922 2.6022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 32 1 0 0 0 0 11 23 1 0 0 0 0 11 31 1 0 0 0 0 12 24 2 0 0 0 0 12 26 1 0 0 0 0 13 25 1 0 0 0 0 13 28 2 0 0 0 0 14 27 1 0 0 0 0 14 29 2 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 5 1 1 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 19 34 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 9 1 6 0 0 0 22 35 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 39 1 0 0 0 0 25 40 2 0 0 0 0 26 42 2 0 0 0 0 27 43 1 0 0 0 0 28 39 1 0 0 0 0 29 40 1 0 0 0 0 30 15 1 6 0 0 0 30 37 1 0 0 0 0 30 41 1 0 0 0 0 31 41 2 3 0 0 0 31 44 1 0 0 0 0 32 45 2 0 0 0 0 32 46 1 0 0 0 0 33 47 2 0 0 0 0 33 48 1 0 0 0 0 34 36 2 0 0 0 0 34 38 1 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 37 49 2 0 0 0 0 37 50 1 0 0 0 0 38 51 2 0 0 0 0 38 52 1 0 0 0 0 39 53 1 0 0 0 0 43 54 1 0 0 0 0 44 55 1 0 0 0 0 46 56 1 0 0 0 0 48 57 1 0 0 0 0 50 58 1 0 0 0 0 52 59 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	711.29
ALogP	1.1656
MLogP	4.1
XLogP	3.948
HDA	14
HBD	7
Rotatable Bonds	22
TPSA	239.15
RO5 Violation	3