NPASS drugs

Drug Information

Drug ID:	NPD7979
Drug Name:
Molecular Formula:	C35H56N6O5
Canonical SMILES:	CN[C@H](C(=O)N1CCC[C@H]1C(=O)N(C(=O)[C@H](C(C)C)N=C([C@@H](N(C)C)C(C)C)O)C(=O)[C@@H]1CCCN1Cc1ccccc1)C(C)C
Standard InCHI:	InChI=1S/C35H56N6O5/c1-22(2)28(36-7)34(45)40-20-14-18-27(40)33(44)41(32(43)26-17-13-19-39(26)21-25-15-11-10-12-16-25)35(46)29(23(3)4)37-31(42)30(24(5)6)38(8)9/h10-12,15-16,22-24,26-30,36H,13-14,17-21H2,1-9H3,(H,37,42)/t26-,27-,28-,29-,30-/m0/s1
Standard InCHIKey:	LSIZJZZMXCWHBR-IIZANFQQSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7979

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	103
0.1-0.2	900
0.2-0.3	7953
0.3-0.4	14849
0.4-0.5	5022
0.5-0.6	1592
0.6-0.7	349
0.7-0.8	108
0.8-0.85	14
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	0.8409	NPC130309
Intermediate Similarity	0.8358	NPC141050
Intermediate Similarity	0.8346	NPC200964
Intermediate Similarity	0.832	NPC239357
Intermediate Similarity	0.8281	NPC71684
Intermediate Similarity	0.8195	NPC200589
Intermediate Similarity	0.8143	NPC315266
Intermediate Similarity	0.812	NPC473322
Intermediate Similarity	0.8069	NPC473002
Intermediate Similarity	0.8047	NPC470546

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Drug Structure

NPD7979 OpenBabel08211712032D 48 50 0 0 1 0 0 0 0 0999 V2000 -1.7321 0.0000 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 1.8795 -3.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5737 -4.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1485 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8427 -1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3779 -3.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2189 -4.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0398 1.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1738 2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0398 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4931 1.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3078 1.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1738 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9931 1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4712 1.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4418 0.2460 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 2.8305 -3.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8916 -1.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3078 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6622 0.3393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0385 -2.5952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6837 -2.6463 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7327 -2.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 -0.2788 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 2.2953 -1.9260 0.0000 C 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 3.9895 -2.2862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4269 -3.3154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5757 0.7460 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 2.5032 -0.9479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5247 -3.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 -1.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 0.6994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 -2.2351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2679 -4.6026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 24 1 0 0 0 0 7 36 1 0 0 0 0 8 38 1 0 0 0 0 9 38 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 25 2 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 26 32 1 6 0 0 0 26 39 1 0 0 0 0 27 33 1 6 0 0 0 27 40 1 0 0 0 0 28 22 1 6 0 0 0 28 34 1 0 0 0 0 28 36 1 0 0 0 0 29 23 1 1 0 0 0 29 35 1 0 0 0 0 29 37 1 0 0 0 0 30 24 1 6 0 0 0 30 31 1 0 0 0 0 30 38 1 0 0 0 0 31 37 2 3 0 0 0 31 42 1 0 0 0 0 32 41 1 0 0 0 0 32 43 2 0 0 0 0 33 41 1 0 0 0 0 33 44 2 0 0 0 0 34 40 1 0 0 0 0 34 45 2 0 0 0 0 35 41 1 0 0 0 0 35 46 2 0 0 0 0 36 47 1 0 0 0 0 42 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003069
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	178028
ChEBI
CAS Number

Drug Properties

Molecular Weight	640.43
ALogP	-1.8693
MLogP	4.1
XLogP	4.263
HDA	11
HBD	2
Rotatable Bonds	27
TPSA	125.86
RO5 Violation	2