NPASS drugs

Drug Information

Drug ID:	NPD5375
Drug Name:	Pantethine
Molecular Formula:	C22H42N4O8S2
Canonical SMILES:	OCC([C@H](C(=NCCC(=NCCSSCCN=C(CCN=C([C@@H](C(CO)(C)C)O)O)O)O)O)O)(C)C
Standard InCHI:	InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1
Standard InCHIKey:	DJWYOLJPSHDSAL-ROUUACIJSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5375

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	52
0.1-0.2	13226
0.2-0.3	13087
0.3-0.4	4049
0.4-0.5	407
0.5-0.6	60
0.6-0.7	6
0.7-0.8	1
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.807	NPC326283
Intermediate Similarity	0.807	NPC321394
Intermediate Similarity	0.7188	NPC328447
Remote Similarity	0.6301	NPC195165
Remote Similarity	0.6286	NPC145627
Remote Similarity	0.6176	NPC472578
Remote Similarity	0.6053	NPC477200
Remote Similarity	0.6	NPC314273
Remote Similarity	0.6	NPC193280
Remote Similarity	0.589	NPC41429
Remote Similarity	0.5783	NPC314466
Remote Similarity	0.5769	NPC141325
Remote Similarity	0.575	NPC476324
Remote Similarity	0.575	NPC476130
Remote Similarity	0.5714	NPC476285
Remote Similarity	0.5714	NPC476291
Remote Similarity	0.5696	NPC138435
Remote Similarity	0.5692	NPC80350
Remote Similarity	0.5647	NPC477730
Remote Similarity	0.5641	NPC320012
Remote Similarity	0.5606	NPC224624
Remote Similarity	0.56	NPC474402

Drug Structure

NPD5375 OpenBabel08211706322D 44 43 0 0 1 0 0 0 0 0999 V2000 -9.6603 13.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6603 13.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 12.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7942 11.5000 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 -8.6603 13.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 10.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 12.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1603 13.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 11.5000 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 -7.7942 10.5000 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 -2.5981 8.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 7.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6603 14.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 10.5000 0.0000 H 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 -8.6603 10.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 21 1 0 0 0 0 13 27 1 0 0 0 0 14 22 1 0 0 0 0 14 28 1 0 0 0 0 15 23 2 3 0 0 0 15 29 1 0 0 0 0 16 24 2 3 0 0 0 16 30 1 0 0 0 0 17 19 1 6 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 20 1 1 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 25 2 3 0 0 0 19 33 1 0 0 0 0 20 26 2 3 0 0 0 20 34 1 0 0 0 0 27 37 1 0 0 0 0 28 38 1 0 0 0 0 29 39 1 0 0 0 0 30 40 1 0 0 0 0 31 41 1 0 0 0 0 32 42 1 0 0 0 0 33 43 1 0 0 0 0 34 44 1 0 0 0 0 35 36 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	554.24
ALogP	-0.2066
MLogP	2.34
XLogP	-0.418
HDA	12
HBD	8
Rotatable Bonds	31
TPSA	261.88
RO5 Violation	3