NPASS drugs

Drug Information

Drug ID:	NPD4652
Drug Name:
Molecular Formula:	C21H27N5O7S
Canonical SMILES:	CN=C(C[C@H](C(=N[C@H](c1ccc(cc1)O)C(=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)O)O)N)O
Standard InCHI:	InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1
Standard InCHIKey:	BHELIUBJHYAEDK-OAIUPTLZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4652

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	150
0.1-0.2	1197
0.2-0.3	7711
0.3-0.4	5395
0.4-0.5	13006
0.5-0.6	2885
0.6-0.7	437
0.7-0.8	104
0.8-0.85	3
0.85-0.9	1
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	0.9062	NPC315388
High Similarity	0.8562	NPC468984
Intermediate Similarity	0.8333	NPC323336
Intermediate Similarity	0.8333	NPC326349
Intermediate Similarity	0.8125	NPC13470
Intermediate Similarity	0.7929	NPC61004
Intermediate Similarity	0.7886	NPC153554
Intermediate Similarity	0.7758	NPC56685
Intermediate Similarity	0.774	NPC477637
Intermediate Similarity	0.7688	NPC476989

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Drug Structure

NPD4652 OpenBabel08211705262D 41 43 0 0 1 0 0 0 0 0999 V2000 -3.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3652 -3.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8284 -3.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -3.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5696 -4.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8966 -4.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7262 -3.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -3.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 -5.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0191 -2.3449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6921 -2.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -2.1554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9511 0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0532 -2.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -1.4483 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 -1.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2779 -1.3789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3992 -3.5003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -1.8966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 -6.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9509 -1.8272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7944 -3.5696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 -0.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2382 1.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5909 2.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9511 -1.3090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2438 -1.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -0.6718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 -6.2779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9169 -1.5684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 -4.2767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -0.2235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6128 1.7953 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 23 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 27 1 0 0 0 0 11 8 1 6 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 12 23 2 3 0 0 0 12 28 1 0 0 0 0 13 17 1 6 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 1 0 0 0 15 20 1 6 0 0 0 15 21 1 0 0 0 0 15 26 1 0 0 0 0 16 24 2 3 0 0 0 16 29 1 0 0 0 0 17 25 2 3 0 0 0 17 30 1 0 0 0 0 18 26 1 0 0 0 0 18 31 2 0 0 0 0 19 26 1 0 0 0 0 19 34 1 1 0 0 0 20 32 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 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 33 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001511
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71961
ChEBI
CAS Number

Drug Properties

Molecular Weight	493.16
ALogP	-1.8403
MLogP	2.34
XLogP	-2.772
HDA	11
HBD	6
Rotatable Bonds	17
TPSA	226.93
RO5 Violation	2