NPASS drugs

Drug Information

Drug ID:	NPD7523
Drug Name:	Thymopentin
Molecular Formula:	C30H49N9O9
Canonical SMILES:	NCCCC[C@@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=O)O)Cc1ccc(cc1)O)O)C(C)C)O)CC(=O)O)O)N=C([C@H](CCCNC(=N)N)N)O
Standard InCHI:	InChI=1S/C30H49N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35)/t19-,20-,21-,22-,24-/m0/s1
Standard InCHIKey:	PSWFFKRAVBDQEG-YGQNSOCVSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7523

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	128
0.1-0.2	724
0.2-0.3	3440
0.3-0.4	9230
0.4-0.5	9627
0.5-0.6	6937
0.6-0.7	632
0.7-0.8	144
0.8-0.85	23
0.85-0.9	4
0.9-0.95	1
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9078	NPC48202
High Similarity	0.8662	NPC274198
High Similarity	0.8662	NPC198254
High Similarity	0.8544	NPC276506
High Similarity	0.8531	NPC267237
Intermediate Similarity	0.8447	NPC196243
Intermediate Similarity	0.8431	NPC473580
Intermediate Similarity	0.8392	NPC326966
Intermediate Similarity	0.8365	NPC129486
Intermediate Similarity	0.8333	NPC61332

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Drug Structure

NPD7523 OpenBabel08211712022D 63 63 0 0 1 0 0 0 0 0999 V2000 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -10.0000 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 5.1962 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -10.5000 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 5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -8.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 -7.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 -5.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -11.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -11.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -13.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -11.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 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 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -12.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -12.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -10.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -12.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -13.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -13.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -12.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 8 10 1 0 0 0 0 8 17 2 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 31 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 15 23 1 0 0 0 0 18 40 1 0 0 0 0 19 6 1 6 0 0 0 19 25 1 0 0 0 0 19 32 1 0 0 0 0 20 7 1 6 0 0 0 20 26 1 0 0 0 0 20 36 1 0 0 0 0 21 15 1 1 0 0 0 21 27 1 0 0 0 0 21 37 1 0 0 0 0 22 14 1 1 0 0 0 22 29 1 0 0 0 0 22 38 1 0 0 0 0 23 41 2 0 0 0 0 23 42 1 0 0 0 0 24 16 1 6 0 0 0 24 28 1 0 0 0 0 24 39 1 0 0 0 0 25 36 2 3 0 0 0 25 43 1 0 0 0 0 26 37 2 3 0 0 0 26 44 1 0 0 0 0 27 39 2 3 0 0 0 27 45 1 0 0 0 0 28 38 2 3 0 0 0 28 46 1 0 0 0 0 29 47 2 0 0 0 0 29 48 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 40 57 1 0 0 0 0 42 58 1 0 0 0 0 43 59 1 0 0 0 0 44 60 1 0 0 0 0 45 61 1 0 0 0 0 46 62 1 0 0 0 0 48 63 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001539
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	451417
ChEBI
CAS Number

Drug Properties

Molecular Weight	679.37
ALogP	-4.7678
MLogP	2.78
XLogP	-2.518
HDA	17
HBD	12
Rotatable Bonds	35
TPSA	339.13
RO5 Violation	3