NPASS drugs

Drug Information

Drug ID:	NPD8096
Drug Name:	Talaporfin Sodium
Molecular Formula:	C38H41N5O9.4Na
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-].[Na+].[Na+].[Na+].[Na+]
Standard InCHI:	"InChI=1S/C38H41N5O9.4Na/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);;;;/q;4*+1/p-4/b24-12-,25-13-,26-12-,27-14-,28-13-,29-14-,35-23-,36-23-;;;;/t18-,22-,30-;;;;/m0..../s1"
Standard InCHIKey:	KPALSRNVSRWOPA-YJFNSWLASA-J
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8096

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	177427
0.1-0.2	34148
0.2-0.3	67
0.3-0.4	60
0.4-0.5	29
0.5-0.6	9
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	0.5524	NPC195457
Remote Similarity	0.5524	NPC560165
Remote Similarity	0.5524	NPC602089
Remote Similarity	0.5472	NPC547227
Remote Similarity	0.5189	NPC516208
Remote Similarity	0.5091	NPC509452
Remote Similarity	0.5045	NPC572209
Remote Similarity	0.5044	NPC268676
Remote Similarity	0.5044	NPC574307

Drug Structure

NPD8096 OpenBabel08211713002D 59 59 0 0 1 0 0 0 0 0999 V2000 4.7311 -9.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8848 -6.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4934 -8.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9861 -7.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 -6.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8548 -3.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1981 -9.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -5.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4089 -4.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6492 -4.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4202 -7.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1880 -7.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0308 -2.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1623 -8.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4721 -6.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6778 -5.7168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1858 -3.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9039 -8.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6703 -6.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8764 -4.9753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1605 -4.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1617 -7.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6159 -6.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4194 -6.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1864 -4.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 -7.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 -5.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 -1.8670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8934 -3.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 -3.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5994 -1.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4445 -3.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7326 -4.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0166 -4.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9222 -1.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1507 -2.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9034 -7.0005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1874 -6.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -2.5070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1610 -5.7161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 -4.9739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 -3.9595 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4589 -3.1605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 -3.9832 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4380 -1.5718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3295 -0.5869 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4909 -0.4144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0836 -0.8820 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4045 -2.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6787 -2.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 -1.0437 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 9.7137 -0.4144 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 11.5426 -0.4144 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 11.5426 -2.2433 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 5.1175 -6.1998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2309 -5.7746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4249 -2.4043 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 57 1 0 0 0 0 43 58 1 0 0 0 0 52 59 1 0 0 0 0 M CHG 8 44 -1 46 -1 48 -1 50 -1 53 1 54 1 55 1 56 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	707.26
ALogP	-1.5456
MLogP	4.1
XLogP	2.505
HDA	14
HBD	3
Rotatable Bonds	22
TPSA	250.47
RO5 Violation	2