NPASS drugs

Drug Information

Drug ID:	NPD7977
Drug Name:
Molecular Formula:	C35H55N5O6S2
Canonical SMILES:	CC(C[C@@H]([C@@H]([C@@H](N=C([C@H](Cc1cscn1)N=C([C@@H](CS(=O)(=O)N1CCN(CC1)C)Cc1ccccc1)O)O)CC1CCCCC1)O)O)C
Standard InCHI:	InChI=1S/C35H55N5O6S2/c1-25(2)18-32(41)33(42)30(20-27-12-8-5-9-13-27)37-35(44)31(21-29-22-47-24-36-29)38-34(43)28(19-26-10-6-4-7-11-26)23-48(45,46)40-16-14-39(3)15-17-40/h4,6-7,10-11,22,24-25,27-28,30-33,41-42H,5,8-9,12-21,23H2,1-3H3,(H,37,44)(H,38,43)/t28-,30+,31+,32+,33-/m1/s1
Standard InCHIKey:	YFDSDRDMDDGDFC-HOQQKOLYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7977

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	198
0.1-0.2	1240
0.2-0.3	8285
0.3-0.4	15515
0.4-0.5	3927
0.5-0.6	1647
0.6-0.7	62
0.7-0.8	16
0.8-0.85	0
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7598	NPC476103
Intermediate Similarity	0.7514	NPC161143
Intermediate Similarity	0.7486	NPC161242
Intermediate Similarity	0.7444	NPC24990
Intermediate Similarity	0.7396	NPC106235
Intermediate Similarity	0.7396	NPC239660
Intermediate Similarity	0.7391	NPC476080
Intermediate Similarity	0.7391	NPC475534
Intermediate Similarity	0.7368	NPC329961
Intermediate Similarity	0.7312	NPC263485

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Drug Structure

NPD7977 OpenBabel08211712032D 52 55 0 0 1 0 0 0 0 0999 V2000 7.6550 5.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5056 3.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9286 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7011 3.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8045 -2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7011 2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 4.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6550 -2.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9539 -2.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 2.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6550 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9539 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4554 -0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4554 0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 -0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8045 3.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 2.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8045 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -0.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3161 -1.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6550 4.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8045 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 1.4732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2528 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9539 1.4732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4022 0.9821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8045 2.9464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9539 2.4554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7011 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3555 -1.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1034 0.9821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5517 1.4732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9821 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6550 2.4554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1034 2.9464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 2.4554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8072 -0.8215 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5056 2.9464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1034 3.9286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 -0.4911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 2.9464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 39 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 26 2 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 40 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 29 1 0 0 0 0 22 29 2 0 0 0 0 22 47 1 0 0 0 0 23 28 1 0 0 0 0 23 48 1 0 0 0 0 24 36 2 0 0 0 0 24 47 1 0 0 0 0 28 19 1 1 0 0 0 28 34 1 0 0 0 0 29 36 1 0 0 0 0 30 20 1 6 0 0 0 30 33 1 0 0 0 0 30 37 1 0 0 0 0 31 21 1 6 0 0 0 31 35 1 0 0 0 0 31 38 1 0 0 0 0 32 18 1 6 0 0 0 32 33 1 0 0 0 0 32 41 1 0 0 0 0 33 42 1 1 0 0 0 34 38 2 3 0 0 0 34 43 1 0 0 0 0 35 37 2 3 0 0 0 35 44 1 0 0 0 0 40 48 1 0 0 0 0 41 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 48 2 0 0 0 0 46 48 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC009742
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3086652
ChEBI
CAS Number

Drug Properties

Molecular Weight	705.36
ALogP	-0.8193
MLogP	3.88
XLogP	6.994
HDA	11
HBD	4
Rotatable Bonds	24
TPSA	195.77
RO5 Violation	3